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AURORAFEINCHEMIE-ZINC04085310

 MMsINC code: MMs00468047
Type: Neutral
Formula: C20H18N2O6
SMILES:   O1c2cc(N3CC(CC3=O)C(=O)NC(C(O)=O)c3ccccc3)ccc2OC1
InChI:   InChI=1/C20H18N2O6/c23-17-8-13(10-22(17)14-6-7-15-16(9-14)28-11-27-15)19(24)21-18(20(25)26)12-4-2-1-3-5-12/h1-7,9,13,18H,8,10-11H2,(H,21,24)(H,25,26)/t13-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.372 g/mol  logS: -3.15963  SlogP: 1.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987236  Sterimol/B1: 2.98827  Sterimol/B2: 3.59769  Sterimol/B3: 5.19694
  Sterimol/B4: 6.76047  Sterimol/L: 18.3407 
 
 Surface and Volume Properties
  Accessible surface: 628.842  Positive charged surface: 373.132  Negative charged surface: 255.711  Volume: 339.375
  Hydrophobic surface: 428.794  Hydrophilic surface: 200.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00468048
AURORAFEINCHEMIE-ZINC04085310