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ASINEX-ZINC01673860

 MMsINC code: MMs00255677
Type: Neutral
Formula: C7H9NO2
SMILES:   OC(=O)CCn1cccc1
InChI:   InChI=1/C7H9NO2/c9-7(10)3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.95014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: 0.40013  SlogP: 1.2292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889648  Sterimol/B1: 2.47312  Sterimol/B2: 2.91279  Sterimol/B3: 3.14769
  Sterimol/B4: 4.32267  Sterimol/L: 11.2571 
 
 Surface and Volume Properties
  Accessible surface: 327.705  Positive charged surface: 193.541  Negative charged surface: 134.164  Volume: 137.375
  Hydrophobic surface: 198.364  Hydrophilic surface: 129.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00255678
ASINEX-ZINC01673860