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PUBCHEM-ZINC06412030

 MMsINC code: MMs03715223
Type: Ionized
Formula: C21H22N2O4
SMILES:   O1c2c(cccc2)C([O-])=C(C(CC)c2cc(NC(=O)C([NH3+])C)ccc2)C1=O
InChI:   InChI=1/C21H22N2O4/c1-3-15(13-7-6-8-14(11-13)23-20(25)12(2)22)18-19(24)16-9-4-5-10-17(16)27-21(18)26/h4-12,15,24H,3,22H2,1-2H3,(H,23,25)/p+1/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.7712  SlogP: 2.5099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951741  Sterimol/B1: 2.45457  Sterimol/B2: 2.51582  Sterimol/B3: 6.18632
  Sterimol/B4: 9.6319  Sterimol/L: 17.5768 
 
 Surface and Volume Properties
  Accessible surface: 642.281  Positive charged surface: 399.918  Negative charged surface: 242.363  Volume: 356.25
  Hydrophobic surface: 436.632  Hydrophilic surface: 205.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs03715222
PUBCHEM-ZINC06412030