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PUBCHEM-ZINC05842538

 MMsINC code: MMs03411590
Type: Ionized
Formula: C12H21N2O2-
SMILES:   O=C([O-])C1CCCCC1NC1NCCCC1
InChI:   InChI=1/C12H22N2O2/c15-12(16)9-5-1-2-6-10(9)14-11-7-3-4-8-13-11/h9-11,13-14H,1-8H2,(H,15,16)/p-1/t9-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=-20.6244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.312 g/mol  logS: -1.04144  SlogP: -0.0157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111527  Sterimol/B1: 2.66029  Sterimol/B2: 3.49101  Sterimol/B3: 4.00087
  Sterimol/B4: 5.67684  Sterimol/L: 12.4969 
 
 Surface and Volume Properties
  Accessible surface: 436.696  Positive charged surface: 337.356  Negative charged surface: 99.34  Volume: 228.125
  Hydrophobic surface: 361.501  Hydrophilic surface: 75.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03411589
PUBCHEM-ZINC05842538