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IBS-ZINC01631098

 MMsINC code: MMs01771580
Type: Neutral
Formula: C13H12O
SMILES:   O=C1C(=Cc2c(C=C1C)cccc2)C
InChI:   InChI=1/C13H12O/c1-9-7-11-5-3-4-6-12(11)8-10(2)13(9)14/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.238 g/mol  logS: -2.85773  SlogP: 3.0759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0204438  Sterimol/B1: 2.32694  Sterimol/B2: 2.51219  Sterimol/B3: 2.51273
  Sterimol/B4: 7.22657  Sterimol/L: 10.8202 
 
 Surface and Volume Properties
  Accessible surface: 382.939  Positive charged surface: 219.129  Negative charged surface: 163.81  Volume: 192.625
  Hydrophobic surface: 355.79  Hydrophilic surface: 27.149
 
 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.