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AURORAFEINCHEMIE-ZINC02154404

 MMsINC code: MMs00451785
Type: Ionized
Formula: C22H20NO6-
SMILES:   O1c2c(ccc(OC)c2C)C(=CC1=O)CC(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C22H21NO6/c1-13-18(28-2)9-8-16-15(12-20(25)29-21(13)16)11-19(24)23-17(22(26)27)10-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3,(H,23,24)(H,26,27)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -5.13159  SlogP: 1.17349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907375  Sterimol/B1: 3.35761  Sterimol/B2: 3.95585  Sterimol/B3: 6.08126
  Sterimol/B4: 6.44624  Sterimol/L: 15.2464 
 
 Surface and Volume Properties
  Accessible surface: 606.195  Positive charged surface: 370.112  Negative charged surface: 236.082  Volume: 368.75
  Hydrophobic surface: 426.607  Hydrophilic surface: 179.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00451784
AURORAFEINCHEMIE-ZINC02154404