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PUBCHEM-ZINC04973914

 MMsINC code: MMs03186848
Type: Neutral
Formula: C15H17NO
SMILES:   OC(C(N)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H17NO/c1-12(16)15(17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,17H,16H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -2.94237  SlogP: 2.5812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319643  Sterimol/B1: 2.47209  Sterimol/B2: 3.32146  Sterimol/B3: 4.42495
  Sterimol/B4: 6.92861  Sterimol/L: 11.6939 
 
 Surface and Volume Properties
  Accessible surface: 442.638  Positive charged surface: 265.906  Negative charged surface: 176.731  Volume: 237.375
  Hydrophobic surface: 354.804  Hydrophilic surface: 87.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03186849
PUBCHEM-ZINC04973914