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PUBCHEM-ZINC00966797

 MMsINC code: MMs02745933
Type: Neutral
Formula: C9H11NO2
SMILES:   O(C(=O)c1cc(ccc1N)C)C
InChI:   InChI=1/C9H11NO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.96141  SlogP: 1.36382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217645  Sterimol/B1: 2.30424  Sterimol/B2: 2.3824  Sterimol/B3: 2.51214
  Sterimol/B4: 6.75688  Sterimol/L: 10.9455 
 
 Surface and Volume Properties
  Accessible surface: 365.613  Positive charged surface: 260.32  Negative charged surface: 105.292  Volume: 164.75
  Hydrophobic surface: 285.076  Hydrophilic surface: 80.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.