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NCID-ZINC05618732

 MMsINC code: MMs02481066
Type: Neutral
Formula: C15H22O3
SMILES:   O1C2\C=C(\C)/C(O)C\C=C(/CCC2C(C)C1=O)\C
InChI:   InChI=1/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12+,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -1.89192  SlogP: 2.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247847  Sterimol/B1: 3.08412  Sterimol/B2: 4.1878  Sterimol/B3: 4.46786
  Sterimol/B4: 4.7136  Sterimol/L: 11.9308 
 
 Surface and Volume Properties
  Accessible surface: 449.346  Positive charged surface: 297.047  Negative charged surface: 152.299  Volume: 259
  Hydrophobic surface: 303.442  Hydrophilic surface: 145.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.