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PUBCHEM-ZINC05227200

 MMsINC code: MMs03225716
Type: Neutral
Formula: C28H38O2
SMILES:   O(C(=O)C)C1/C(/CC2C3C(CCC12C)C1(C(CC3)CCCC1)C)=C\c1ccccc1
InChI:   InChI=1/C28H38O2/c1-19(29)30-26-21(17-20-9-5-4-6-10-20)18-25-23-13-12-22-11-7-8-15-27(22,2)24(23)14-16-28(25,26)3/h4-6,9-10,17,22-26H,7-8,11-16,18H2,1-3H3/b21-17+/t22-,23+,24-,25+,26-,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.61 g/mol  logS: -9.00374  SlogP: 7.0444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109744  Sterimol/B1: 2.1166  Sterimol/B2: 2.52757  Sterimol/B3: 6.02108
  Sterimol/B4: 10.7788  Sterimol/L: 16.7331 
 
 Surface and Volume Properties
  Accessible surface: 664.571  Positive charged surface: 452.573  Negative charged surface: 211.998  Volume: 428.5
  Hydrophobic surface: 604.487  Hydrophilic surface: 60.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.