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PUBCHEM-ZINC03757303

 MMsINC code: MMs03071866
Type: Neutral
Formula: C17H21NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(CC)C)C(C)C
InChI:   InChI=1/C17H21NO2/c1-5-11(4)12-6-7-15-13(8-12)14(17(19)20)9-16(18-15)10(2)3/h6-11H,5H2,1-4H3,(H,19,20)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -4.67933  SlogP: 4.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656391  Sterimol/B1: 2.68542  Sterimol/B2: 4.76923  Sterimol/B3: 4.79757
  Sterimol/B4: 5.58449  Sterimol/L: 15.3338 
 
 Surface and Volume Properties
  Accessible surface: 528.903  Positive charged surface: 349.322  Negative charged surface: 174.046  Volume: 280.375
  Hydrophobic surface: 343.252  Hydrophilic surface: 185.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03071867
PUBCHEM-ZINC03757303