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PUBCHEM-ZINC05843295

 MMsINC code: MMs03412010
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+/m0/s1

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Potential Energy
Epot(MMFF94)=-11.3144 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: 0.122494  Sterimol/B1: 2.70438  Sterimol/B2: 3.19715  Sterimol/B3: 4.03858
  Sterimol/B4: 6.16056  Sterimol/L: 12.1085 
 
 Surface and Volume Properties
  Accessible surface: 439.252  Positive charged surface: 328.231  Negative charged surface: 111.021  Volume: 231.25
  Hydrophobic surface: 347.366  Hydrophilic surface: 91.886
 
 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:


MMs03412009
PUBCHEM-ZINC05843295