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NCID-ZINC01562537

 MMsINC code: MMs02224467
Type: Ionized
Formula: C7H16NO2+
SMILES:   OC1CC(CC(O)C1[NH3+])C
InChI:   InChI=1/C7H15NO2/c1-4-2-5(9)7(8)6(10)3-4/h4-7,9-10H,2-3,8H2,1H3/p+1/t4-,5+,6-,7+

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Potential Energy
Epot(MMFF94)=21.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.21 g/mol  logS: -0.1218  SlogP: -1.2514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262275  Sterimol/B1: 2.66618  Sterimol/B2: 3.55413  Sterimol/B3: 4.50612
  Sterimol/B4: 4.50772  Sterimol/L: 8.84693 
 
 Surface and Volume Properties
  Accessible surface: 330.405  Positive charged surface: 277.121  Negative charged surface: 53.2844  Volume: 150.25
  Hydrophobic surface: 176.212  Hydrophilic surface: 154.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02224466
NCID-ZINC01562537