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AURORAFEINCHEMIE-ZINC02140485

 MMsINC code: MMs00451457
Type: Neutral
Formula: C21H19NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(O)=O)c3ccccc3)c2)C(C)=C(C)C1=O
InChI:   InChI=1/C21H19NO6/c1-12-13(2)21(26)28-17-10-15(8-9-16(12)17)27-11-18(23)22-19(20(24)25)14-6-4-3-5-7-14/h3-10,19H,11H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -5.10504  SlogP: 2.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279185  Sterimol/B1: 2.6248  Sterimol/B2: 3.62701  Sterimol/B3: 4.00209
  Sterimol/B4: 6.22839  Sterimol/L: 19.9301 
 
 Surface and Volume Properties
  Accessible surface: 652.608  Positive charged surface: 362.625  Negative charged surface: 289.983  Volume: 347.125
  Hydrophobic surface: 463.545  Hydrophilic surface: 189.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00451458
AURORAFEINCHEMIE-ZINC02140485