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ASINEX-ZINC04713583

 MMsINC code: MMs00363075
Type: Neutral
Formula: C17H19NO4
SMILES:   OC(=O)C1CC(=CCC1C(=O)Nc1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C17H19NO4/c1-10-3-8-14(15(9-10)17(21)22)16(20)18-13-6-4-12(5-7-13)11(2)19/h3-7,14-15H,8-9H2,1-2H3,(H,18,20)(H,21,22)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -2.15694  SlogP: 2.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120839  Sterimol/B1: 2.12847  Sterimol/B2: 2.37632  Sterimol/B3: 5.53851
  Sterimol/B4: 7.56818  Sterimol/L: 14.2234 
 
 Surface and Volume Properties
  Accessible surface: 531.64  Positive charged surface: 336.124  Negative charged surface: 195.516  Volume: 285.5
  Hydrophobic surface: 387.343  Hydrophilic surface: 144.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00363076
ASINEX-ZINC04713583