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CHEMBRIDGE-ZINC01233189

 MMsINC code: MMs00692991
Type: Ionized
Formula: C16H22NO2+
SMILES:   O(C(=O)c1ccccc1)C1C2C([NH2+]CC1)CCCC2
InChI:   InChI=1/C16H21NO2/c18-16(12-6-2-1-3-7-12)19-15-10-11-17-14-9-5-4-8-13(14)15/h1-3,6-7,13-15,17H,4-5,8-11H2/p+1/t13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.357 g/mol  logS: -3.20547  SlogP: 1.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131137  Sterimol/B1: 3.1592  Sterimol/B2: 3.74057  Sterimol/B3: 4.26697
  Sterimol/B4: 5.41869  Sterimol/L: 14.434 
 
 Surface and Volume Properties
  Accessible surface: 489.671  Positive charged surface: 353.277  Negative charged surface: 136.395  Volume: 269.25
  Hydrophobic surface: 426.755  Hydrophilic surface: 62.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00692990
CHEMBRIDGE-ZINC01233189