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NCID-ZINC01769356

 MMsINC code: MMs02370810
Type: Neutral
Formula: C10H10O2
SMILES:   o1cccc1\C=C\C=C\C(=O)C
InChI:   InChI=1/C10H10O2/c1-9(11)5-2-3-6-10-7-4-8-12-10/h2-8H,1H3/b5-2+,6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.46036  SlogP: 2.438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00567678  Sterimol/B1: 2.09749  Sterimol/B2: 2.51214  Sterimol/B3: 3.28666
  Sterimol/B4: 3.89785  Sterimol/L: 14.3501 
 
 Surface and Volume Properties
  Accessible surface: 390.557  Positive charged surface: 193.786  Negative charged surface: 196.772  Volume: 169.75
  Hydrophobic surface: 343.151  Hydrophilic surface: 47.406
 
 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.