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OTAVA-ZINC04539487

 MMsINC code: MMs02584690
Type: Neutral
Formula: C22H25NO6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1Oc1cc(ccc1)C
InChI:   InChI=1/C22H25NO6/c1-13-7-6-10-16(11-13)27-22-18(23-14(2)24)19(25)20-17(28-22)12-26-21(29-20)15-8-4-3-5-9-15/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18-,19-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -4.14153  SlogP: 2.17402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155097  Sterimol/B1: 2.17659  Sterimol/B2: 2.4563  Sterimol/B3: 6.37458
  Sterimol/B4: 10.4876  Sterimol/L: 15.6104 
 
 Surface and Volume Properties
  Accessible surface: 677.557  Positive charged surface: 424.351  Negative charged surface: 253.206  Volume: 376.25
  Hydrophobic surface: 579.045  Hydrophilic surface: 98.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.