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ASINEX-ZINC04997815

 MMsINC code: MMs00427077
Type: Ionized
Formula: C14H16NO2-
SMILES:   O=C([O-])CC(C(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H17NO2/c1-9(2)11(7-14(16)17)12-8-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,7H2,1-2H3,(H,16,17)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.287 g/mol  logS: -3.39368  SlogP: 2.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26553  Sterimol/B1: 2.29566  Sterimol/B2: 3.43631  Sterimol/B3: 4.87063
  Sterimol/B4: 7.49653  Sterimol/L: 12.4124 
 
 Surface and Volume Properties
  Accessible surface: 445.266  Positive charged surface: 260.669  Negative charged surface: 184.318  Volume: 234.5
  Hydrophobic surface: 293.357  Hydrophilic surface: 151.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00427076
ASINEX-ZINC04997815