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PUBCHEM-ZINC05133448

 MMsINC code: MMs03208367
Type: Ionized
Formula: C11H17N2O3-
SMILES:   O=C1N(CC1N)CC1CCC(CC1)C(=O)[O-]
InChI:   InChI=1/C11H18N2O3/c12-9-6-13(10(9)14)5-7-1-3-8(4-2-7)11(15)16/h7-9H,1-6,12H2,(H,15,16)/p-1/t7-,8+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=40.4945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -0.54234  SlogP: -1.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132477  Sterimol/B1: 2.48773  Sterimol/B2: 2.93612  Sterimol/B3: 4.06983
  Sterimol/B4: 5.4625  Sterimol/L: 12.8486 
 
 Surface and Volume Properties
  Accessible surface: 429.484  Positive charged surface: 241.847  Negative charged surface: 134.375  Volume: 219
  Hydrophobic surface: 229.502  Hydrophilic surface: 199.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03208366
PUBCHEM-ZINC05133448