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ASINEX-ZINC04893203

 MMsINC code: MMs00396722
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(=O)CCn1c(ccc1C)C
InChI:   InChI=1/C9H13NO2/c1-7-3-4-8(2)10(7)6-5-9(11)12/h3-4H,5-6H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.43756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.22665  SlogP: 1.84604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111579  Sterimol/B1: 2.11019  Sterimol/B2: 2.70708  Sterimol/B3: 2.90221
  Sterimol/B4: 7.18678  Sterimol/L: 11.2608 
 
 Surface and Volume Properties
  Accessible surface: 373.04  Positive charged surface: 227.477  Negative charged surface: 145.562  Volume: 171.375
  Hydrophobic surface: 263.988  Hydrophilic surface: 109.052
 
 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


MMs00396723
ASINEX-ZINC04893203