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ASINEX-ZINC03900923

 MMsINC code: MMs00293087
Type: Ionized
Formula: C12H16NO4-
SMILES:   O=C1N(C(CC)C(=O)[O-])C(=O)C2C1CCCC2
InChI:   InChI=1/C12H17NO4/c1-2-9(12(16)17)13-10(14)7-5-3-4-6-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)/p-1/t7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.263 g/mol  logS: -2.07432  SlogP: -0.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210319  Sterimol/B1: 2.40654  Sterimol/B2: 3.69721  Sterimol/B3: 4.22211
  Sterimol/B4: 5.77896  Sterimol/L: 11.3156 
 
 Surface and Volume Properties
  Accessible surface: 421.642  Positive charged surface: 265.386  Negative charged surface: 156.256  Volume: 222.125
  Hydrophobic surface: 274.726  Hydrophilic surface: 146.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00293086
ASINEX-ZINC03900923