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PUBCHEM-ZINC02044955

 MMsINC code: MMs02864502
Type: Ionized
Formula: C9H20NO2+
SMILES:   O(C(=O)C(C[NH2+]CCCC)C)C
InChI:   InChI=1/C9H19NO2/c1-4-5-6-10-7-8(2)9(11)12-3/h8,10H,4-7H2,1-3H3/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.128665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.264 g/mol  logS: -0.86915  SlogP: 0.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440738  Sterimol/B1: 2.57714  Sterimol/B2: 3.23151  Sterimol/B3: 3.34595
  Sterimol/B4: 3.76099  Sterimol/L: 15.6112 
 
 Surface and Volume Properties
  Accessible surface: 441.582  Positive charged surface: 361.912  Negative charged surface: 79.6701  Volume: 198.25
  Hydrophobic surface: 340.937  Hydrophilic surface: 100.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02864501
PUBCHEM-ZINC02044955