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PUBCHEM-ZINC05763244

 MMsINC code: MMs03376540
Type: Ionized
Formula: C15H18NO+
SMILES:   OCCc1cc(ccc1)-c1cc(ccc1)C[NH3+]
InChI:   InChI=1/C15H17NO/c16-11-13-4-2-6-15(10-13)14-5-1-3-12(9-14)7-8-17/h1-6,9-10,17H,7-8,11,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.315 g/mol  logS: -3.28428  SlogP: 1.89667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498537  Sterimol/B1: 2.097  Sterimol/B2: 2.47941  Sterimol/B3: 4.00436
  Sterimol/B4: 7.24511  Sterimol/L: 15.2157 
 
 Surface and Volume Properties
  Accessible surface: 495.112  Positive charged surface: 347.972  Negative charged surface: 142.77  Volume: 247.125
  Hydrophobic surface: 361.874  Hydrophilic surface: 133.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03376539
PUBCHEM-ZINC05763244