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AURORAFEINCHEMIE-ZINC02146596

 MMsINC code: MMs00451552
Type: Neutral
Formula: C21H19NO6
SMILES:   O1c2c(ccc(OCC(=O)NC(C(O)=O)c3ccccc3)c2)C(=CC1=O)CC
InChI:   InChI=1/C21H19NO6/c1-2-13-10-19(24)28-17-11-15(8-9-16(13)17)27-12-18(23)22-20(21(25)26)14-6-4-3-5-7-14/h3-11,20H,2,12H2,1H3,(H,22,23)(H,25,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.384 g/mol  logS: -5.60331  SlogP: 2.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381914  Sterimol/B1: 2.71723  Sterimol/B2: 3.09166  Sterimol/B3: 4.66899
  Sterimol/B4: 6.72223  Sterimol/L: 18.933 
 
 Surface and Volume Properties
  Accessible surface: 651.752  Positive charged surface: 362.171  Negative charged surface: 289.581  Volume: 348.5
  Hydrophobic surface: 436.192  Hydrophilic surface: 215.56
 
 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


MMs00451553
AURORAFEINCHEMIE-ZINC02146596