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NCID-ZINC01732014

MMsINC code: MMs02354776

Type: Ionized
Formula: C8H16NO2+
SMILES:   O(C(=O)C)C1CCCCC1[NH3+]
InChI:   InChI=1/C8H15NO2/c1-6(10)11-8-5-3-2-4-7(8)9/h7-8H,2-5,9H2,1H3/p+1/t7-,8+/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=11.2256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.221 g/mol  logS: -0.62896  SlogP: 0.1026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275689  Sterimol/B1: 2.39114  Sterimol/B2: 4.09774  Sterimol/B3: 4.14825
  Sterimol/B4: 4.55976  Sterimol/L: 10.3468 
 
 Surface and Volume Properties
  Accessible surface: 358.521  Positive charged surface: 280.06  Negative charged surface: 78.4608  Volume: 165.75
  Hydrophobic surface: 262.501  Hydrophilic surface: 96.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02354775
NCID-ZINC01732014