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NCID-ZINC01679336

 MMsINC code: MMs02313912
Type: Ionized
Formula: C8H12NO3-
SMILES:   O=C(NC1CCCCC1)C(=O)[O-]
InChI:   InChI=1/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.188 g/mol  logS: -1.49054  SlogP: -0.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116326  Sterimol/B1: 2.70852  Sterimol/B2: 3.3805  Sterimol/B3: 3.57039
  Sterimol/B4: 3.81083  Sterimol/L: 12.1015 
 
 Surface and Volume Properties
  Accessible surface: 358.086  Positive charged surface: 229.923  Negative charged surface: 128.162  Volume: 161.875
  Hydrophobic surface: 214.306  Hydrophilic surface: 143.78
 
 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:


MMs02313911
NCID-ZINC01679336