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CHEMBLOCK-ZINC01732837

 MMsINC code: MMs00528677
Type: Ionized
Formula: C10H14NO4-
SMILES:   O=C1N(CCCCCC(=O)[O-])C(=O)CC1
InChI:   InChI=1/C10H15NO4/c12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15/h1-7H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.17462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.225 g/mol  logS: -0.70063  SlogP: -0.5543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764083  Sterimol/B1: 3.30192  Sterimol/B2: 3.30511  Sterimol/B3: 3.71859
  Sterimol/B4: 4.7791  Sterimol/L: 14.7467 
 
 Surface and Volume Properties
  Accessible surface: 434.39  Positive charged surface: 266.007  Negative charged surface: 168.383  Volume: 198.75
  Hydrophobic surface: 253.82  Hydrophilic surface: 180.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00528676
CHEMBLOCK-ZINC01732837