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AURORAFEINCHEMIE-ZINC02159848

 MMsINC code: MMs00451952
Type: Neutral
Formula: C19H22N2O7
SMILES:   O1c2cc(OCC(=O)NCC(=O)NC(C(CC)C)C(O)=O)ccc2C=CC1=O
InChI:   InChI=1/C19H22N2O7/c1-3-11(2)18(19(25)26)21-15(22)9-20-16(23)10-27-13-6-4-12-5-7-17(24)28-14(12)8-13/h4-8,11,18H,3,9-10H2,1-2H3,(H,20,23)(H,21,22)(H,25,26)/t11-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.392 g/mol  logS: -4.40833  SlogP: 0.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198732  Sterimol/B1: 2.43731  Sterimol/B2: 3.81308  Sterimol/B3: 4.0319
  Sterimol/B4: 5.39878  Sterimol/L: 22.9264 
 
 Surface and Volume Properties
  Accessible surface: 671.485  Positive charged surface: 409.159  Negative charged surface: 262.326  Volume: 352.25
  Hydrophobic surface: 390.84  Hydrophilic surface: 280.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00451953
AURORAFEINCHEMIE-ZINC02159848