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ASINEX-ZINC02582834

 MMsINC code: MMs00275407
Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)CCCc1ccncc1
InChI:   InChI=1/C9H11NO2/c11-9(12)3-1-2-8-4-6-10-7-5-8/h4-7H,1-3H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.55475  SlogP: 1.48887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951269  Sterimol/B1: 2.431  Sterimol/B2: 2.99238  Sterimol/B3: 3.61374
  Sterimol/B4: 4.81361  Sterimol/L: 12.467 
 
 Surface and Volume Properties
  Accessible surface: 373.675  Positive charged surface: 264.037  Negative charged surface: 109.638  Volume: 165.625
  Hydrophobic surface: 257.791  Hydrophilic surface: 115.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00275408
ASINEX-ZINC02582834