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ASINEX-ZINC04298374

 MMsINC code: MMs00323283
Type: Ionized
Formula: C7H10NO3-
SMILES:   O=C1N(CCC1)C(C(=O)[O-])C
InChI:   InChI=1/C7H11NO3/c1-5(7(10)11)8-4-2-3-6(8)9/h5H,2-4H2,1H3,(H,10,11)/p-1/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.161 g/mol  logS: -0.47315  SlogP: -1.2528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241182  Sterimol/B1: 2.67219  Sterimol/B2: 2.74794  Sterimol/B3: 4.03123
  Sterimol/B4: 4.62741  Sterimol/L: 9.59231 
 
 Surface and Volume Properties
  Accessible surface: 330.387  Positive charged surface: 204.698  Negative charged surface: 125.689  Volume: 146.125
  Hydrophobic surface: 201.804  Hydrophilic surface: 128.583
 
 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:


MMs00323282
ASINEX-ZINC04298374