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NCID-ZINC05086526

 MMsINC code: MMs02439486
Type: Neutral
Formula: C15H22O4
SMILES:   O1C2C(CC=C(C(O)CC(O)C)C(C2)C)C(=C)C1=O
InChI:   InChI=1/C15H22O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8-9,12-14,16-17H,3,5-7H2,1-2H3/t8-,9-,12+,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.67883  SlogP: 1.5723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876738  Sterimol/B1: 2.32647  Sterimol/B2: 3.08072  Sterimol/B3: 3.45033
  Sterimol/B4: 7.78366  Sterimol/L: 14.9751 
 
 Surface and Volume Properties
  Accessible surface: 486.38  Positive charged surface: 317.4  Negative charged surface: 168.981  Volume: 263.25
  Hydrophobic surface: 272.846  Hydrophilic surface: 213.534
 
 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.