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NCID-ZINC00394688

 MMsINC code: MMs02215286
Type: Neutral
Formula: C11H11NO2
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)CC)c1
InChI:   InChI=1/C11H11NO2/c1-2-7-3-4-9-8(5-7)6-10(12-9)11(13)14/h3-6,12H,2H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.78624  SlogP: 2.42847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364418  Sterimol/B1: 2.08274  Sterimol/B2: 3.18781  Sterimol/B3: 3.45675
  Sterimol/B4: 4.94196  Sterimol/L: 13.7017 
 
 Surface and Volume Properties
  Accessible surface: 397.963  Positive charged surface: 228.704  Negative charged surface: 163.234  Volume: 183.75
  Hydrophobic surface: 245.54  Hydrophilic surface: 152.423
 
 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


MMs02215287
NCID-ZINC00394688