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PUBCHEM-ZINC04583825

 MMsINC code: MMs03137757
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)=183.199 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: 0.064226  Sterimol/B1: 3.3637  Sterimol/B2: 3.72411  Sterimol/B3: 4.7858
  Sterimol/B4: 5.79787  Sterimol/L: 22.2567 
 
 Surface and Volume Properties
  Accessible surface: 713.084  Positive charged surface: 507.308  Negative charged surface: 205.775  Volume: 444.5
  Hydrophobic surface: 561.603  Hydrophilic surface: 151.481
 
 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.