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ALFAAESAR-ZINC00283596

 MMsINC code: MMs00020742
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.01855  SlogP: 1.28597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612911  Sterimol/B1: 2.42408  Sterimol/B2: 2.5416  Sterimol/B3: 3.26455
  Sterimol/B4: 4.82266  Sterimol/L: 12.9081 
 
 Surface and Volume Properties
  Accessible surface: 367.597  Positive charged surface: 232.191  Negative charged surface: 135.406  Volume: 163.375
  Hydrophobic surface: 205.458  Hydrophilic surface: 162.139
 
 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


MMs00020743
ALFAAESAR-ZINC00283596