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PUBCHEM-ZINC02045970

 MMsINC code: MMs02864828
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)c1ccccc1C(=O)NC(C(C)C)c1ccccc1
InChI:   InChI=1/C18H19NO3/c1-12(2)16(13-8-4-3-5-9-13)19-17(20)14-10-6-7-11-15(14)18(21)22/h3-12,16H,1-2H3,(H,19,20)(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -3.99906  SlogP: 3.6074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246173  Sterimol/B1: 2.51524  Sterimol/B2: 4.41682  Sterimol/B3: 4.63166
  Sterimol/B4: 6.93683  Sterimol/L: 13.814 
 
 Surface and Volume Properties
  Accessible surface: 533.893  Positive charged surface: 308.81  Negative charged surface: 225.083  Volume: 292.5
  Hydrophobic surface: 400.445  Hydrophilic surface: 133.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02864829
PUBCHEM-ZINC02045970