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IBS-ZINC04026817

 MMsINC code: MMs01875100
Type: Neutral
Formula: C20H22N2O8
SMILES:   O1C(C2OC(OC2C1N1C=CC(=O)NC1=O)(C)C)COC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H22N2O8/c1-20(2)29-15-13(10-27-18(24)11-4-6-12(26-3)7-5-11)28-17(16(15)30-20)22-9-8-14(23)21-19(22)25/h4-9,13,15-17H,10H2,1-3H3,(H,21,23,25)/t13-,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.402 g/mol  logS: -3.85022  SlogP: 1.1625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850387  Sterimol/B1: 2.57284  Sterimol/B2: 3.99098  Sterimol/B3: 4.01063
  Sterimol/B4: 9.20872  Sterimol/L: 17.3306 
 
 Surface and Volume Properties
  Accessible surface: 675.459  Positive charged surface: 437.313  Negative charged surface: 238.146  Volume: 367.25
  Hydrophobic surface: 457.735  Hydrophilic surface: 217.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.