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ASINEX-ZINC04818753

 MMsINC code: MMs00374143
Type: Neutral
Formula: C19H23NO5
SMILES:   O(C(=O)c1ccc(NC(=O)C2CC(C)=C(CC2C(O)=O)C)cc1)CC
InChI:   InChI=1/C19H23NO5/c1-4-25-19(24)13-5-7-14(8-6-13)20-17(21)15-9-11(2)12(3)10-16(15)18(22)23/h5-8,15-16H,4,9-10H2,1-3H3,(H,20,21)(H,22,23)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -2.88401  SlogP: 3.249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840124  Sterimol/B1: 3.52106  Sterimol/B2: 4.39165  Sterimol/B3: 4.39784
  Sterimol/B4: 5.67148  Sterimol/L: 17.6548 
 
 Surface and Volume Properties
  Accessible surface: 616.017  Positive charged surface: 415.791  Negative charged surface: 200.226  Volume: 329.375
  Hydrophobic surface: 457.424  Hydrophilic surface: 158.593
 
 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


MMs00374144
ASINEX-ZINC04818753