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PUBCHEM-ZINC02839248

 MMsINC code: MMs02934827
Type: Ionized
Formula: C9H15N2O3-
SMILES:   O=C1NC(CCN1)CCCCC(=O)[O-]
InChI:   InChI=1/C9H16N2O3/c12-8(13)4-2-1-3-7-5-6-10-9(14)11-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-29.0755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.23 g/mol  logS: -0.69846  SlogP: -0.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534086  Sterimol/B1: 2.49724  Sterimol/B2: 2.66164  Sterimol/B3: 3.12599
  Sterimol/B4: 5.72604  Sterimol/L: 13.8762 
 
 Surface and Volume Properties
  Accessible surface: 414.475  Positive charged surface: 284.196  Negative charged surface: 130.279  Volume: 191.25
  Hydrophobic surface: 216.309  Hydrophilic surface: 198.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02934826
PUBCHEM-ZINC02839248