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AURORAFEINCHEMIE-ZINC02202882

 MMsINC code: MMs00452050
Type: Neutral
Formula: C19H21NO6
SMILES:   O1c2c(ccc(O)c2)C(=CC1=O)CC(=O)NCC1CCC(CC1)C(O)=O
InChI:   InChI=1/C19H21NO6/c21-14-5-6-15-13(8-18(23)26-16(15)9-14)7-17(22)20-10-11-1-3-12(4-2-11)19(24)25/h5-6,8-9,11-12,21H,1-4,7,10H2,(H,20,22)(H,24,25)/t11-,12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.378 g/mol  logS: -3.2577  SlogP: 2.0919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525982  Sterimol/B1: 2.75402  Sterimol/B2: 3.15605  Sterimol/B3: 3.82145
  Sterimol/B4: 7.69042  Sterimol/L: 17.9577 
 
 Surface and Volume Properties
  Accessible surface: 606.855  Positive charged surface: 392.907  Negative charged surface: 213.948  Volume: 327.625
  Hydrophobic surface: 365.54  Hydrophilic surface: 241.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00452051
AURORAFEINCHEMIE-ZINC02202882