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PUBCHEM-ZINC03757296

 MMsINC code: MMs03071856
Type: Neutral
Formula: C15H17NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)C(CC)C)C
InChI:   InChI=1/C15H17NO2/c1-4-9(2)11-5-6-14-12(8-11)13(15(17)18)7-10(3)16-14/h5-9H,4H2,1-3H3,(H,17,18)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -4.27579  SlogP: 3.75492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637422  Sterimol/B1: 2.42449  Sterimol/B2: 4.81824  Sterimol/B3: 5.01872
  Sterimol/B4: 5.26986  Sterimol/L: 14.0618 
 
 Surface and Volume Properties
  Accessible surface: 480.871  Positive charged surface: 303.586  Negative charged surface: 171.589  Volume: 248.25
  Hydrophobic surface: 333.485  Hydrophilic surface: 147.386
 
 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


MMs03071857
PUBCHEM-ZINC03757296