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ALFAAESAR-ZINC00283596

 MMsINC code: MMs00020743
Type: Ionized
Formula: C9H10NO2-
SMILES:   O=C([O-])CCc1ccc(N)cc1
InChI:   InChI=1/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.184 g/mol  logS: -1.279  SlogP: -0.04873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648357  Sterimol/B1: 2.43566  Sterimol/B2: 2.53178  Sterimol/B3: 3.45042
  Sterimol/B4: 4.84359  Sterimol/L: 12.4565 
 
 Surface and Volume Properties
  Accessible surface: 364.625  Positive charged surface: 210.668  Negative charged surface: 153.957  Volume: 161.75
  Hydrophobic surface: 203.185  Hydrophilic surface: 161.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00020742
ALFAAESAR-ZINC00283596