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PUBCHEM-ZINC02674129

 MMsINC code: MMs02909000
Type: Ionized
Formula: C22H18N2O6-2
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CCC(=O)[O-])C(=O)[O
-]
InChI:   InChI=1/C22H20N2O6/c1-30-14-8-6-13(7-9-14)19-12-16(15-4-2-3-5-17(15)23-19)21(27)24-18(22(28)29)10-11-20(25)26/h2-9,12,18H,10-11H2,1H3,(H,24,27)(H,25,26)(H,28,29)/p-2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.394 g/mol  logS: -5.16138  SlogP: 0.2888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884151  Sterimol/B1: 4.20691  Sterimol/B2: 4.60541  Sterimol/B3: 4.63096
  Sterimol/B4: 10.3274  Sterimol/L: 16.0532 
 
 Surface and Volume Properties
  Accessible surface: 680.857  Positive charged surface: 354.314  Negative charged surface: 315.037  Volume: 370.5
  Hydrophobic surface: 446.189  Hydrophilic surface: 234.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs02908999
PUBCHEM-ZINC02674129