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IBS-ZINC00214233

 MMsINC code: MMs01732733
Type: Neutral
Formula: C18H18O3
SMILES:   o1c(ccc1\C=C/1\CCC\C(=C/c2oc(cc2)C)\C\1=O)C
InChI:   InChI=1/C18H18O3/c1-12-6-8-16(20-12)10-14-4-3-5-15(18(14)19)11-17-9-7-13(2)21-17/h6-11H,3-5H2,1-2H3/b14-10-,15-11-

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Potential Energy
Epot(MMFF94)=84.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.339 g/mol  logS: -5.04633  SlogP: 4.70944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188562  Sterimol/B1: 2.21182  Sterimol/B2: 3.46858  Sterimol/B3: 5.9359
  Sterimol/B4: 6.79455  Sterimol/L: 12.1959 
 
 Surface and Volume Properties
  Accessible surface: 505.367  Positive charged surface: 330.937  Negative charged surface: 174.43  Volume: 283.5
  Hydrophobic surface: 488.826  Hydrophilic surface: 16.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.