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CHEMBLOCK-ZINC04581216

 MMsINC code: MMs00559588
Type: Neutral
Formula: C25H23NO5
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(CC(O)=O)c1ccc(OCC)cc1
InChI:   InChI=1/C25H23NO5/c1-2-30-17-13-11-16(12-14-17)20(15-23(27)28)26-25(29)24-18-7-3-5-9-21(18)31-22-10-6-4-8-19(22)24/h3-14,20,24H,2,15H2,1H3,(H,26,29)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.461 g/mol  logS: -5.80714  SlogP: 4.7506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141263  Sterimol/B1: 3.25626  Sterimol/B2: 5.02422  Sterimol/B3: 6.28404
  Sterimol/B4: 7.21518  Sterimol/L: 18.659 
 
 Surface and Volume Properties
  Accessible surface: 688.819  Positive charged surface: 415.409  Negative charged surface: 273.41  Volume: 395.75
  Hydrophobic surface: 554.875  Hydrophilic surface: 133.944
 
 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


MMs00559589
CHEMBLOCK-ZINC04581216