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ASINEX-ZINC00036258

 MMsINC code: MMs00061594
Type: Ionized
Formula: C12H12NO4-
SMILES:   o1cccc1\C=C\C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C12H13NO4/c14-11(6-5-9-3-2-8-17-9)13-7-1-4-10(13)12(15)16/h2-3,5-6,8,10H,1,4,7H2,(H,15,16)/p-1/b6-5+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=36.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.231 g/mol  logS: -2.49108  SlogP: 0.0337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475401  Sterimol/B1: 3.16472  Sterimol/B2: 3.87505  Sterimol/B3: 3.9458
  Sterimol/B4: 4.52326  Sterimol/L: 14.2834 
 
 Surface and Volume Properties
  Accessible surface: 452.201  Positive charged surface: 238.224  Negative charged surface: 213.978  Volume: 214.875
  Hydrophobic surface: 335.587  Hydrophilic surface: 116.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00061593
ASINEX-ZINC00036258