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CHEMBLOCK-ZINC03623648

 MMsINC code: MMs00538527
Type: Neutral
Formula: C20H22N2O6
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1cccc([N+](=O)[O-])c1C)CC(O)=O
InChI:   InChI=1/C20H22N2O6/c1-3-11-28-15-9-7-14(8-10-15)17(12-19(23)24)21-20(25)16-5-4-6-18(13(16)2)22(26)27/h4-10,17H,3,11-12H2,1-2H3,(H,21,25)(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -4.70673  SlogP: 3.73332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414606  Sterimol/B1: 3.09735  Sterimol/B2: 3.11538  Sterimol/B3: 4.16656
  Sterimol/B4: 9.31314  Sterimol/L: 19.4003 
 
 Surface and Volume Properties
  Accessible surface: 654.57  Positive charged surface: 375.581  Negative charged surface: 278.989  Volume: 354.875
  Hydrophobic surface: 449.075  Hydrophilic surface: 205.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00538528
CHEMBLOCK-ZINC03623648