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AURORAFEINCHEMIE-ZINC02148947

MMsINC code: MMs00451623

Type: Ionized
Formula: C22H20NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(Cc3ccccc3)C(=O)[O-])c2)C(=CC1=O)CC
InChI:   InChI=1/C22H21NO6/c1-2-15-11-21(25)29-19-12-16(8-9-17(15)19)28-13-20(24)23-18(22(26)27)10-14-6-4-3-5-7-14/h3-9,11-12,18H,2,10,13H2,1H3,(H,23,24)(H,26,27)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.0671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.403 g/mol  logS: -5.92523  SlogP: 1.25517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461676  Sterimol/B1: 3.51452  Sterimol/B2: 3.77096  Sterimol/B3: 4.05447
  Sterimol/B4: 7.52977  Sterimol/L: 16.7759 
 
 Surface and Volume Properties
  Accessible surface: 669.535  Positive charged surface: 373.353  Negative charged surface: 296.182  Volume: 366.875
  Hydrophobic surface: 459.142  Hydrophilic surface: 210.393
 
 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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MMs00451622
AURORAFEINCHEMIE-ZINC02148947