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PUBCHEM-ZINC06451586

 MMsINC code: MMs03740523
Type: Neutral
Formula: C8H18N2O2
SMILES:   OC(=O)C(N)CCCCN(C)C
InChI:   InChI=1/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: 0.21906  SlogP: 0.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932227  Sterimol/B1: 2.133  Sterimol/B2: 2.691  Sterimol/B3: 3.90605
  Sterimol/B4: 4.30464  Sterimol/L: 13.5068 
 
 Surface and Volume Properties
  Accessible surface: 408.112  Positive charged surface: 334.586  Negative charged surface: 73.5264  Volume: 183.75
  Hydrophobic surface: 260.395  Hydrophilic surface: 147.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03740524
PUBCHEM-ZINC06451586