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NCID-ZINC01531508

 MMsINC code: MMs02218836
Type: Neutral
Formula: C23H27NO8
SMILES:   O1c2c(OC1)cc(CCN(C)C)c(CC(=O)c1ccc(OC)c(OC)c1C(O)=O)c2OC
InChI:   InChI=1/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.468 g/mol  logS: -3.52772  SlogP: 2.66874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209356  Sterimol/B1: 3.75629  Sterimol/B2: 4.56895  Sterimol/B3: 5.47233
  Sterimol/B4: 8.727  Sterimol/L: 16.9246 
 
 Surface and Volume Properties
  Accessible surface: 715.921  Positive charged surface: 576.537  Negative charged surface: 139.384  Volume: 412.75
  Hydrophobic surface: 554.16  Hydrophilic surface: 161.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.