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CHEMBRIDGE-ZINC02473742

 MMsINC code: MMs00709987
Type: Ionized
Formula: C9H15N2O3-
SMILES:   O=C1NC(CCCCC(=O)[O-])C(N1)C
InChI:   InChI=1/C9H16N2O3/c1-6-7(11-9(14)10-6)4-2-3-5-8(12)13/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)/p-1/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.43506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -0.8239  SlogP: -0.6334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702855  Sterimol/B1: 2.26848  Sterimol/B2: 2.54205  Sterimol/B3: 3.55125
  Sterimol/B4: 6.10719  Sterimol/L: 13.3411 
 
 Surface and Volume Properties
  Accessible surface: 414.463  Positive charged surface: 270.952  Negative charged surface: 143.511  Volume: 192
  Hydrophobic surface: 192.506  Hydrophilic surface: 221.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00709986
CHEMBRIDGE-ZINC02473742