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PUBCHEM-ZINC04202953

 MMsINC code: MMs03099221
Type: Neutral
Formula: C11H13NO2
SMILES:   OC(=O)C(N)c1cc2CCCc2cc1
InChI:   InChI=1/C11H13NO2/c12-10(11(13)14)9-5-4-7-2-1-3-8(7)6-9/h4-6,10H,1-3,12H2,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -2.40666  SlogP: 1.35514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125529  Sterimol/B1: 2.81006  Sterimol/B2: 3.1974  Sterimol/B3: 3.63085
  Sterimol/B4: 4.95396  Sterimol/L: 11.7022 
 
 Surface and Volume Properties
  Accessible surface: 395.274  Positive charged surface: 261.056  Negative charged surface: 134.218  Volume: 186.75
  Hydrophobic surface: 252.548  Hydrophilic surface: 142.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03099222
PUBCHEM-ZINC04202953