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ALFAAESAR-ZINC01631425

 MMsINC code: MMs00021549
Type: Neutral
Formula: C8H18N2O2
SMILES:   O(C(=O)C(N)CCCCN)CC
InChI:   InChI=1/C8H18N2O2/c1-2-12-8(11)7(10)5-3-4-6-9/h7H,2-6,9-10H2,1H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=23.8679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.244 g/mol  logS: -0.31395  SlogP: 0.0058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502808  Sterimol/B1: 2.36168  Sterimol/B2: 2.65675  Sterimol/B3: 3.22979
  Sterimol/B4: 6.1127  Sterimol/L: 14.5039 
 
 Surface and Volume Properties
  Accessible surface: 424.881  Positive charged surface: 334.623  Negative charged surface: 90.2582  Volume: 184.625
  Hydrophobic surface: 249.17  Hydrophilic surface: 175.711
 
 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


MMs00021550
ALFAAESAR-ZINC01631425