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PUBCHEM-ZINC04583827

 MMsINC code: MMs03137759
Type: Neutral
Formula: C27H40O5
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(C(CCC(OC)=O)C)C4(C)C(=O)C=C3C2(CC1)C
InChI:   InChI=1/C27H40O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h15-16,18-22H,6-14H2,1-5H3/t16-,18+,19+,20-,21-,22+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.612 g/mol  logS: -6.479  SlogP: 5.2654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489057  Sterimol/B1: 2.18239  Sterimol/B2: 3.70766  Sterimol/B3: 3.84595
  Sterimol/B4: 6.36653  Sterimol/L: 23.7513 
 
 Surface and Volume Properties
  Accessible surface: 714.637  Positive charged surface: 510.893  Negative charged surface: 203.743  Volume: 447.375
  Hydrophobic surface: 563.825  Hydrophilic surface: 150.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.