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ASINEX-ZINC02559675

 MMsINC code: MMs00274802
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C)c1C
InChI:   InChI=1/C11H11NO2/c1-6-3-4-9-8(5-6)7(2)10(12-9)11(13)14/h3-5,12H,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.43149  SlogP: 2.48294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162655  Sterimol/B1: 2.10336  Sterimol/B2: 2.51238  Sterimol/B3: 3.60125
  Sterimol/B4: 5.18908  Sterimol/L: 12.6056 
 
 Surface and Volume Properties
  Accessible surface: 390.587  Positive charged surface: 224.193  Negative charged surface: 160.765  Volume: 184.25
  Hydrophobic surface: 271.192  Hydrophilic surface: 119.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00274803
ASINEX-ZINC02559675