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AURORAFEINCHEMIE-ZINC02341140

 MMsINC code: MMs00452629
Type: Neutral
Formula: C20H23NO6
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)CC(=O)NCC1CCC(CC1)C(O)=O
InChI:   InChI=1/C20H23NO6/c1-26-15-6-7-16-14(9-19(23)27-17(16)10-15)8-18(22)21-11-12-2-4-13(5-3-12)20(24)25/h6-7,9-10,12-13H,2-5,8,11H2,1H3,(H,21,22)(H,24,25)/t12-,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.405 g/mol  logS: -3.67003  SlogP: 2.3949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476786  Sterimol/B1: 2.21791  Sterimol/B2: 3.26204  Sterimol/B3: 3.69867
  Sterimol/B4: 9.90797  Sterimol/L: 17.921 
 
 Surface and Volume Properties
  Accessible surface: 644.408  Positive charged surface: 440.075  Negative charged surface: 204.334  Volume: 345
  Hydrophobic surface: 444.094  Hydrophilic surface: 200.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00452630
AURORAFEINCHEMIE-ZINC02341140