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PUBCHEM-ZINC03705634

 MMsINC code: MMs03051398
Type: Ionized
Formula: C15H18NO+
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C([NH3+])C
InChI:   InChI=1/C15H17NO/c1-12(16)14-8-5-9-15(10-14)17-11-13-6-3-2-4-7-13/h2-10,12H,11,16H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.315 g/mol  logS: -3.1709  SlogP: 2.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808072  Sterimol/B1: 2.68663  Sterimol/B2: 2.69993  Sterimol/B3: 4.61588
  Sterimol/B4: 5.68336  Sterimol/L: 15.1471 
 
 Surface and Volume Properties
  Accessible surface: 499.769  Positive charged surface: 328.835  Negative charged surface: 170.933  Volume: 248.125
  Hydrophobic surface: 409.529  Hydrophilic surface: 90.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03051397
PUBCHEM-ZINC03705634