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PUBCHEM-ZINC01847341

 MMsINC code: MMs02824539
Type: Neutral
Formula: C14H15NO
SMILES:   O(c1ccc(cc1)C(N)C)c1ccccc1
InChI:   InChI=1/C14H15NO/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-11H,15H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.28 g/mol  logS: -3.15972  SlogP: 3.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984926  Sterimol/B1: 2.34317  Sterimol/B2: 3.21843  Sterimol/B3: 3.94115
  Sterimol/B4: 5.19271  Sterimol/L: 13.8321 
 
 Surface and Volume Properties
  Accessible surface: 449.776  Positive charged surface: 276.516  Negative charged surface: 173.26  Volume: 224.125
  Hydrophobic surface: 373.919  Hydrophilic surface: 75.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02824540
PUBCHEM-ZINC01847341