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ACROSORGANICS-ZINC02516844

 MMsINC code: MMs00013865
Type: Ionized
Formula: C7H15N2O+
SMILES:   O=C(N)C1CCCCC1[NH3+]
InChI:   InChI=1/C7H14N2O/c8-6-4-2-1-3-5(6)7(9)10/h5-6H,1-4,8H2,(H2,9,10)/p+1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=-8.66623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.21 g/mol  logS: -0.56192  SlogP: -0.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2327  Sterimol/B1: 2.1816  Sterimol/B2: 2.8165  Sterimol/B3: 3.59122
  Sterimol/B4: 5.74785  Sterimol/L: 10.0221 
 
 Surface and Volume Properties
  Accessible surface: 328.305  Positive charged surface: 270.373  Negative charged surface: 57.9324  Volume: 149.75
  Hydrophobic surface: 188.182  Hydrophilic surface: 140.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00013864
ACROSORGANICS-ZINC02516844