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AURORAFEINCHEMIE-ZINC04871921

 MMsINC code: MMs00471642
Type: Neutral
Formula: C20H18N2O3
SMILES:   OC(=O)c1[nH]c2c(cc(cc2)C)c1NC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C20H18N2O3/c1-11-7-8-16-15(9-11)17(18(21-16)20(24)25)22-19(23)14-10-13(14)12-5-3-2-4-6-12/h2-9,13-14,21H,10H2,1H3,(H,22,23)(H,24,25)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -4.28413  SlogP: 3.91672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190119  Sterimol/B1: 2.30633  Sterimol/B2: 2.99497  Sterimol/B3: 5.86015
  Sterimol/B4: 9.61885  Sterimol/L: 11.8943 
 
 Surface and Volume Properties
  Accessible surface: 561.99  Positive charged surface: 343.945  Negative charged surface: 213.957  Volume: 317.625
  Hydrophobic surface: 411.698  Hydrophilic surface: 150.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00471643
AURORAFEINCHEMIE-ZINC04871921