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CHEMBRIDGE-ZINC01848198

 MMsINC code: MMs00699133
Type: Ionized
Formula: C8H12NO4-
SMILES:   O(C(=O)NC1(CCCC1)C(=O)[O-])C
InChI:   InChI=1/C8H13NO4/c1-13-7(12)9-8(6(10)11)4-2-3-5-8/h2-5H2,1H3,(H,9,12)(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -1.05214  SlogP: -0.5949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203717  Sterimol/B1: 3.191  Sterimol/B2: 3.35137  Sterimol/B3: 3.60429
  Sterimol/B4: 5.14063  Sterimol/L: 10.9883 
 
 Surface and Volume Properties
  Accessible surface: 373.725  Positive charged surface: 250.604  Negative charged surface: 123.121  Volume: 169.25
  Hydrophobic surface: 249.467  Hydrophilic surface: 124.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00699132
CHEMBRIDGE-ZINC01848198