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PUBCHEM-ZINC04473316

 MMsINC code: MMs03124305
Type: Neutral
Formula: C11H11NO2
SMILES:   O=C1c2c(cccc2)C(=O)C1(N)CC
InChI:   InChI=1/C11H11NO2/c1-2-11(12)9(13)7-5-3-4-6-8(7)10(11)14/h3-6H,2,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.214 g/mol  logS: -2.36388  SlogP: 1.1731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119627  Sterimol/B1: 2.64196  Sterimol/B2: 3.44314  Sterimol/B3: 4.29349
  Sterimol/B4: 5.01058  Sterimol/L: 11.4888 
 
 Surface and Volume Properties
  Accessible surface: 373.519  Positive charged surface: 209.41  Negative charged surface: 164.109  Volume: 181.875
  Hydrophobic surface: 241.985  Hydrophilic surface: 131.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.