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PUBCHEM-ZINC05566517

 MMsINC code: MMs03308693
Type: Neutral
Formula: C9H10O2
SMILES:   OC(=O)CC1C=CC=CC=C1
InChI:   InChI=1/C9H10O2/c10-9(11)7-8-5-3-1-2-4-6-8/h1-6,8H,7H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.177 g/mol  logS: -0.89108  SlogP: 1.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.403506  Sterimol/B1: 2.4651  Sterimol/B2: 3.20547  Sterimol/B3: 4.17038
  Sterimol/B4: 5.50643  Sterimol/L: 9.90344 
 
 Surface and Volume Properties
  Accessible surface: 332.179  Positive charged surface: 210.113  Negative charged surface: 122.067  Volume: 151.375
  Hydrophobic surface: 220.674  Hydrophilic surface: 111.505
 
 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


MMs03308694
PUBCHEM-ZINC05566517