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NCID-ZINC01593844

 MMsINC code: MMs02248241
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)\C(=C\c1ccccc1)\C
InChI:   InChI=1/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -1.87705  SlogP: 2.1745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865959  Sterimol/B1: 2.52686  Sterimol/B2: 3.07585  Sterimol/B3: 3.08877
  Sterimol/B4: 4.74229  Sterimol/L: 10.9946 
 
 Surface and Volume Properties
  Accessible surface: 356.529  Positive charged surface: 214.302  Negative charged surface: 142.227  Volume: 164.375
  Hydrophobic surface: 281.249  Hydrophilic surface: 75.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.