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NCID-ZINC01598900

 MMsINC code: MMs02252341
Type: Neutral
Formula: C22H25NO6
SMILES:   O(C)c1c(OC)c-2c(cc1OC)CCC(NC(=O)C)c1cc(ccc1-2)C(OC)=O
InChI:   InChI=1/C22H25NO6/c1-12(24)23-17-9-7-13-11-18(26-2)20(27-3)21(28-4)19(13)15-8-6-14(10-16(15)17)22(25)29-5/h6,8,10-11,17H,7,9H2,1-5H3,(H,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -4.88326  SlogP: 3.38487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175621  Sterimol/B1: 2.51798  Sterimol/B2: 2.56168  Sterimol/B3: 6.61336
  Sterimol/B4: 8.64236  Sterimol/L: 16.7252 
 
 Surface and Volume Properties
  Accessible surface: 659.43  Positive charged surface: 521.256  Negative charged surface: 136.764  Volume: 379.375
  Hydrophobic surface: 568.741  Hydrophilic surface: 90.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.