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PUBCHEM-ZINC03647809

 MMsINC code: MMs03033296
Type: Ionized
Formula: C7H18N2O2+2
SMILES:   OC(C([NH3+])C)CCC([NH3+])C=O
InChI:   InChI=1/C7H16N2O2/c1-5(8)7(11)3-2-6(9)4-10/h4-7,11H,2-3,8-9H2,1H3/p+2/t5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=34.6675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.233 g/mol  logS: 0.51476  SlogP: -2.4327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108237  Sterimol/B1: 2.24734  Sterimol/B2: 2.35827  Sterimol/B3: 3.76263
  Sterimol/B4: 4.50124  Sterimol/L: 12.4198 
 
 Surface and Volume Properties
  Accessible surface: 384.758  Positive charged surface: 316.266  Negative charged surface: 68.4924  Volume: 172.5
  Hydrophobic surface: 155.168  Hydrophilic surface: 229.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03033295
PUBCHEM-ZINC03647809