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CHEMBLOCK-ZINC04312820

 MMsINC code: MMs00547244
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(NCCC1NCCCC1)C
InChI:   InChI=1/C9H18N2O/c1-8(12)10-7-5-9-4-2-3-6-11-9/h9,11H,2-7H2,1H3,(H,10,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.14535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.49333  SlogP: 0.6547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596792  Sterimol/B1: 2.73802  Sterimol/B2: 3.1155  Sterimol/B3: 3.72567
  Sterimol/B4: 3.93383  Sterimol/L: 13.6263 
 
 Surface and Volume Properties
  Accessible surface: 404.847  Positive charged surface: 319.618  Negative charged surface: 85.2291  Volume: 184.875
  Hydrophobic surface: 331.003  Hydrophilic surface: 73.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00547245
CHEMBLOCK-ZINC04312820