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NCID-ZINC04974621

 MMsINC code: MMs02422653
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)\C=C/c1ccc(cc1)C
InChI:   InChI=1/C10H10O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.33402  SlogP: 2.09282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732144  Sterimol/B1: 2.54348  Sterimol/B2: 2.97227  Sterimol/B3: 3.10494
  Sterimol/B4: 4.73738  Sterimol/L: 11.0627 
 
 Surface and Volume Properties
  Accessible surface: 360.532  Positive charged surface: 209.648  Negative charged surface: 150.883  Volume: 163.375
  Hydrophobic surface: 280.498  Hydrophilic surface: 80.034
 
 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.