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NCID-ZINC05922176

 MMsINC code: MMs02511112
Type: Neutral
Formula: C20H30O4
SMILES:   O1C2C(CC(O)C(CC\C=C(/CCCC(C)C2O)\C)=C)C(=C)C1=O
InChI:   InChI=1/C20H30O4/c1-12-7-5-9-13(2)17(21)11-16-15(4)20(23)24-19(16)18(22)14(3)10-6-8-12/h7,14,16-19,21-22H,2,4-6,8-11H2,1,3H3/b12-7+/t14-,16-,17+,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.09061  SlogP: 3.2988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146463  Sterimol/B1: 2.13706  Sterimol/B2: 2.58367  Sterimol/B3: 4.27864
  Sterimol/B4: 9.73708  Sterimol/L: 13.5019 
 
 Surface and Volume Properties
  Accessible surface: 535.383  Positive charged surface: 335.936  Negative charged surface: 199.447  Volume: 340.375
  Hydrophobic surface: 352.313  Hydrophilic surface: 183.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.