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PUBCHEM-ZINC03203426

 MMsINC code: MMs03007630
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(N1CCCC1)C(N)C(C)C
InChI:   InChI=1/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=41.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -0.63161  SlogP: 0.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164301  Sterimol/B1: 2.88129  Sterimol/B2: 3.05137  Sterimol/B3: 3.65671
  Sterimol/B4: 4.60997  Sterimol/L: 11.3126 
 
 Surface and Volume Properties
  Accessible surface: 382.496  Positive charged surface: 291.217  Negative charged surface: 91.2793  Volume: 185.625
  Hydrophobic surface: 266.219  Hydrophilic surface: 116.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03007631
PUBCHEM-ZINC03203426