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ASINEX-ZINC00194136

 MMsINC code: MMs00089425
Type: Ionized
Formula: C12H12NO4-
SMILES:   O(C)c1ccccc1N1CC(CC1=O)C(=O)[O-]
InChI:   InChI=1/C12H13NO4/c1-17-10-5-3-2-4-9(10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.231 g/mol  logS: -1.57489  SlogP: -0.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767001  Sterimol/B1: 2.36269  Sterimol/B2: 2.36373  Sterimol/B3: 3.82645
  Sterimol/B4: 7.04763  Sterimol/L: 13.0435 
 
 Surface and Volume Properties
  Accessible surface: 427.563  Positive charged surface: 256.636  Negative charged surface: 170.926  Volume: 212.75
  Hydrophobic surface: 298.251  Hydrophilic surface: 129.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00089424
ASINEX-ZINC00194136