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PUBCHEM-ZINC06075806

 MMsINC code: MMs03528597
Type: Neutral
Formula: C22H21NO7
SMILES:   O1C2=CC(=O)C=CC2=C(C)C(CCC(=O)NC(Cc2ccc(O)cc2)C(O)=O)=C1O
InChI:   InChI=1/C22H21NO7/c1-12-16-7-6-15(25)11-19(16)30-22(29)17(12)8-9-20(26)23-18(21(27)28)10-13-2-4-14(24)5-3-13/h2-7,11,18,24,29H,8-10H2,1H3,(H,23,26)(H,27,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -4.12876  SlogP: 2.42337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555988  Sterimol/B1: 3.55522  Sterimol/B2: 3.69837  Sterimol/B3: 4.20388
  Sterimol/B4: 8.1629  Sterimol/L: 17.7941 
 
 Surface and Volume Properties
  Accessible surface: 666.833  Positive charged surface: 383.146  Negative charged surface: 279.782  Volume: 371
  Hydrophobic surface: 405.506  Hydrophilic surface: 261.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03528598
PUBCHEM-ZINC06075806