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ACROSORGANICS-ZINC00058130

 MMsINC code: MMs00003552
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C([O-])C1CCN(CC1)C(=O)C
InChI:   InChI=1/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -0.22963  SlogP: -1.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141909  Sterimol/B1: 2.61516  Sterimol/B2: 3.19186  Sterimol/B3: 3.7019
  Sterimol/B4: 4.4339  Sterimol/L: 11.0851 
 
 Surface and Volume Properties
  Accessible surface: 352.891  Positive charged surface: 227.932  Negative charged surface: 124.959  Volume: 161.75
  Hydrophobic surface: 225.87  Hydrophilic surface: 127.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00003551
ACROSORGANICS-ZINC00058130