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CHEMBLOCK-ZINC04745761

 MMsINC code: MMs00576478
Type: Neutral
Formula: C22H21NO5
SMILES:   O(C1CCCC1)c1ccc(cc1)C(N1C(=O)c2c(cccc2)C1=O)CC(O)=O
InChI:   InChI=1/C22H21NO5/c24-20(25)13-19(23-21(26)17-7-3-4-8-18(17)22(23)27)14-9-11-16(12-10-14)28-15-5-1-2-6-15/h3-4,7-12,15,19H,1-2,5-6,13H2,(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.412 g/mol  logS: -4.58669  SlogP: 3.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714753  Sterimol/B1: 2.30832  Sterimol/B2: 4.08643  Sterimol/B3: 4.15253
  Sterimol/B4: 8.66753  Sterimol/L: 17.8619 
 
 Surface and Volume Properties
  Accessible surface: 635.116  Positive charged surface: 377.365  Negative charged surface: 257.751  Volume: 353.875
  Hydrophobic surface: 492.909  Hydrophilic surface: 142.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00576479
CHEMBLOCK-ZINC04745761