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PUBCHEM-ZINC02045318

 MMsINC code: MMs02864653
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(CC(=O)N)CN(C)C
InChI:   InChI=1/C6H14N2O2/c1-8(2)4-5(9)3-6(7)10/h5,9H,3-4H2,1-2H3,(H2,7,10)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.55363  SlogP: -1.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102337  Sterimol/B1: 2.48657  Sterimol/B2: 2.94763  Sterimol/B3: 3.47472
  Sterimol/B4: 4.32847  Sterimol/L: 11.7576 
 
 Surface and Volume Properties
  Accessible surface: 351.502  Positive charged surface: 291.552  Negative charged surface: 59.9497  Volume: 149
  Hydrophobic surface: 204.739  Hydrophilic surface: 146.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02864654
PUBCHEM-ZINC02045318