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OAKWOOD-ZINC04244970

 MMsINC code: MMs02549646
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)C(Nc1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H17NO2/c1-11-6-8-13(9-7-11)15(16(18)19)17-14-5-3-4-12(2)10-14/h3-10,15,17H,1-2H3,(H,18,19)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.89292  SlogP: 3.63674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745111  Sterimol/B1: 2.8055  Sterimol/B2: 3.11097  Sterimol/B3: 4.49649
  Sterimol/B4: 6.01936  Sterimol/L: 15.2843 
 
 Surface and Volume Properties
  Accessible surface: 512.49  Positive charged surface: 291.772  Negative charged surface: 220.718  Volume: 259.875
  Hydrophobic surface: 425.114  Hydrophilic surface: 87.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02549647
OAKWOOD-ZINC04244970