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NCID-ZINC05180985

 MMsINC code: MMs02446318
Type: Ionized
Formula: C9H20NO+
SMILES:   OC(CC1[NH2+]C(CCC1)C)C
InChI:   InChI=1/C9H19NO/c1-7-4-3-5-9(10-7)6-8(2)11/h7-11H,3-6H2,1-2H3/p+1/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.35083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.74089  SlogP: 0.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163527  Sterimol/B1: 2.26642  Sterimol/B2: 3.25785  Sterimol/B3: 3.278
  Sterimol/B4: 6.53527  Sterimol/L: 10.4505 
 
 Surface and Volume Properties
  Accessible surface: 374.896  Positive charged surface: 309.711  Negative charged surface: 65.1852  Volume: 181.125
  Hydrophobic surface: 294.302  Hydrophilic surface: 80.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02446317
NCID-ZINC05180985