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CHEMBRIDGE-ZINC04195885

 MMsINC code: MMs00765735
Type: Neutral
Formula: C21H18N2O7
SMILES:   O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)Nc2cc(C(O)=O)c(O)cc2)C1=O
InChI:   InChI=1/C21H18N2O7/c24-17-6-4-12(9-16(17)21(28)29)22-18(25)11-3-5-14-15(8-11)20(27)23(19(14)26)10-13-2-1-7-30-13/h3-6,8-9,13,24H,1-2,7,10H2,(H,22,25)(H,28,29)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.382 g/mol  logS: -4.20719  SlogP: 2.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191069  Sterimol/B1: 2.84006  Sterimol/B2: 2.88855  Sterimol/B3: 3.89462
  Sterimol/B4: 7.84125  Sterimol/L: 20.1206 
 
 Surface and Volume Properties
  Accessible surface: 656.75  Positive charged surface: 412.848  Negative charged surface: 243.902  Volume: 358
  Hydrophobic surface: 409.375  Hydrophilic surface: 247.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00765736
CHEMBRIDGE-ZINC04195885