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ASINEX-ZINC00134407

 MMsINC code: MMs00080840
Type: Ionized
Formula: C15H18NO2+
SMILES:   O1CC[NH+](CC1)Cc1ccc2c(cccc2)c1O
InChI:   InChI=1/C15H17NO2/c17-15-13(11-16-7-9-18-10-8-16)6-5-12-3-1-2-4-14(12)15/h1-6,17H,7-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.314 g/mol  logS: -3.03935  SlogP: 1.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987115  Sterimol/B1: 3.57575  Sterimol/B2: 3.76524  Sterimol/B3: 3.96993
  Sterimol/B4: 5.43054  Sterimol/L: 14.2832 
 
 Surface and Volume Properties
  Accessible surface: 468.593  Positive charged surface: 337.871  Negative charged surface: 121.327  Volume: 248.125
  Hydrophobic surface: 414.158  Hydrophilic surface: 54.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00080839
ASINEX-ZINC00134407