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NCID-ZINC05339463

 MMsINC code: MMs02452465
Type: Neutral
Formula: C37H62O2
SMILES:   O(C(=O)CCCC1CCCCC1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC
1)C)C
InChI:   InChI=1/C37H62O2/c1-26(2)11-9-12-27(3)32-19-20-33-31-18-17-29-25-30(21-23-36(29,4)34(31)22-24-37(32,33)5)39-35(38)16-10-15-28-13-7-6-8-14-28/h17,26-28,30-34H,6-16,18-25H2,1-5H3/t27-,30+,31-,32-,33+,34-,36+,37-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.901 g/mol  logS: -14.6613  SlogP: 10.6902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0332843  Sterimol/B1: 2.36046  Sterimol/B2: 2.59075  Sterimol/B3: 5.85067
  Sterimol/B4: 7.59041  Sterimol/L: 28.5989 
 
 Surface and Volume Properties
  Accessible surface: 930.927  Positive charged surface: 724.665  Negative charged surface: 206.262  Volume: 598.125
  Hydrophobic surface: 809.904  Hydrophilic surface: 121.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.