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NCID-ZINC05179654

 MMsINC code: MMs02446052
Type: Neutral
Formula: C27H24N2O8
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1NC(=
O)N
InChI:   InChI=1/C27H24N2O8/c28-27(33)29-23-22(37-26(32)19-14-8-3-9-15-19)21(36-25(31)18-12-6-2-7-13-18)20(35-23)16-34-24(30)17-10-4-1-5-11-17/h1-15,20-23H,16H2,(H3,28,29,33)/t20-,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.495 g/mol  logS: -6.41074  SlogP: 2.6878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163908  Sterimol/B1: 2.69187  Sterimol/B2: 5.1703  Sterimol/B3: 5.4862
  Sterimol/B4: 12.909  Sterimol/L: 19.5528 
 
 Surface and Volume Properties
  Accessible surface: 843.001  Positive charged surface: 462.19  Negative charged surface: 380.811  Volume: 459.75
  Hydrophobic surface: 631.696  Hydrophilic surface: 211.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.