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ASINEX-ZINC04893203

 MMsINC code: MMs00396723
Type: Ionized
Formula: C9H12NO2-
SMILES:   O=C([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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.91682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.2 g/mol  logS: -0.4871  SlogP: 0.51134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138854  Sterimol/B1: 2.21654  Sterimol/B2: 2.66883  Sterimol/B3: 3.16789
  Sterimol/B4: 7.24725  Sterimol/L: 10.7806 
 
 Surface and Volume Properties
  Accessible surface: 365.523  Positive charged surface: 198.402  Negative charged surface: 167.121  Volume: 170.375
  Hydrophobic surface: 260.125  Hydrophilic surface: 105.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00396722
ASINEX-ZINC04893203