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PUBCHEM-ZINC05821104

 MMsINC code: MMs03400130
Type: Neutral
Formula: C21H30O3
SMILES:   O1C2C(c3c1cc(cc3O)CCCCC)C(CCC2(O)C)C(C)=C
InChI:   InChI=1/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -5.5536  SlogP: 4.70657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554548  Sterimol/B1: 3.02561  Sterimol/B2: 3.798  Sterimol/B3: 5.09623
  Sterimol/B4: 6.05539  Sterimol/L: 16.8234 
 
 Surface and Volume Properties
  Accessible surface: 604.249  Positive charged surface: 434.486  Negative charged surface: 169.763  Volume: 349
  Hydrophobic surface: 483.218  Hydrophilic surface: 121.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.