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CHEMBRIDGE-ZINC02922026

 MMsINC code: MMs00741541
Type: Neutral
Formula: C27H23NO5
SMILES:   O1c2c(cccc2)C(N2C(=O)c3c(ccc(c3)C(OCCCCC)=O)C2=O)c2c1cccc2
InChI:   InChI=1/C27H23NO5/c1-2-3-8-15-32-27(31)17-13-14-18-21(16-17)26(30)28(25(18)29)24-19-9-4-6-11-22(19)33-23-12-7-5-10-20(23)24/h4-7,9-14,16,24H,2-3,8,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.483 g/mol  logS: -7.96063  SlogP: 5.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050124  Sterimol/B1: 3.42501  Sterimol/B2: 5.00481  Sterimol/B3: 6.01383
  Sterimol/B4: 6.02595  Sterimol/L: 20.8895 
 
 Surface and Volume Properties
  Accessible surface: 738.596  Positive charged surface: 442.53  Negative charged surface: 296.065  Volume: 419.375
  Hydrophobic surface: 626.596  Hydrophilic surface: 112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.