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CHEMBRIDGE-ZINC03683333

 MMsINC code: MMs00754282
Type: Ionized
Formula: C9H16NO3-
SMILES:   O=C(NCCC(=O)[O-])CCCCC
InChI:   InChI=1/C9H17NO3/c1-2-3-4-5-8(11)10-7-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=-10.2043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -1.65611  SlogP: -0.1771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025358  Sterimol/B1: 2.31312  Sterimol/B2: 2.37213  Sterimol/B3: 2.37347
  Sterimol/B4: 3.97648  Sterimol/L: 16.3837 
 
 Surface and Volume Properties
  Accessible surface: 438.83  Positive charged surface: 300.247  Negative charged surface: 138.583  Volume: 188.75
  Hydrophobic surface: 266.364  Hydrophilic surface: 172.466
 
 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:


MMs00754281
CHEMBRIDGE-ZINC03683333