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CHEMBLOCK-ZINC03627124

 MMsINC code: MMs00539062
Type: Neutral
Formula: C26H25NO4
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)NC(CC(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C26H25NO4/c1-3-30-24(28)16-21(18-14-12-17(2)13-15-18)27-26(29)25-19-8-4-6-10-22(19)31-23-11-7-5-9-20(23)25/h4-15,21,25H,3,16H2,1-2H3,(H,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.64301  SlogP: 5.13882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0725314  Sterimol/B1: 2.34691  Sterimol/B2: 2.91464  Sterimol/B3: 4.1503
  Sterimol/B4: 10.9294  Sterimol/L: 15.9081 
 
 Surface and Volume Properties
  Accessible surface: 719.521  Positive charged surface: 445.729  Negative charged surface: 273.792  Volume: 408.25
  Hydrophobic surface: 652.01  Hydrophilic surface: 67.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.