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NCID-ZINC01730502

 MMsINC code: MMs02353406
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)c1cc(cc(N)c1C)C
InChI:   InChI=1/C9H11NO2/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4H,10H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.70955  SlogP: 1.58384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299473  Sterimol/B1: 2.49986  Sterimol/B2: 2.51218  Sterimol/B3: 4.79228
  Sterimol/B4: 5.2817  Sterimol/L: 9.70634 
 
 Surface and Volume Properties
  Accessible surface: 351.773  Positive charged surface: 225.708  Negative charged surface: 126.066  Volume: 161
  Hydrophobic surface: 214.086  Hydrophilic surface: 137.687
 
 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


MMs02353407
NCID-ZINC01730502