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NCID-ZINC05492696

 MMsINC code: MMs02466132
Type: Neutral
Formula: C15H20O3
SMILES:   O1C2\C=C(/CCC(O)C(CCC2C(=C)C1=O)=C)\C
InChI:   InChI=1/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -1.86557  SlogP: 2.5216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311732  Sterimol/B1: 2.34441  Sterimol/B2: 2.40337  Sterimol/B3: 5.18066
  Sterimol/B4: 6.37403  Sterimol/L: 11.3429 
 
 Surface and Volume Properties
  Accessible surface: 436.269  Positive charged surface: 277.088  Negative charged surface: 159.181  Volume: 257
  Hydrophobic surface: 267.37  Hydrophilic surface: 168.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.