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NCID-ZINC06005633

 MMsINC code: MMs02515892
Type: Neutral
Formula: C22H23NO7
SMILES:   O1c2c(OC1)cc1c(c2)C(N2C(CCC2=O)C1O)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H23NO7/c1-26-17-6-11(7-18(27-2)22(17)28-3)20-12-8-15-16(30-10-29-15)9-13(12)21(25)14-4-5-19(24)23(14)20/h6-9,14,20-21,25H,4-5,10H2,1-3H3/t14-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.426 g/mol  logS: -3.45155  SlogP: 2.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331383  Sterimol/B1: 2.50259  Sterimol/B2: 4.8556  Sterimol/B3: 7.56512
  Sterimol/B4: 8.3732  Sterimol/L: 14.198 
 
 Surface and Volume Properties
  Accessible surface: 637.097  Positive charged surface: 497.569  Negative charged surface: 139.528  Volume: 370.75
  Hydrophobic surface: 488.88  Hydrophilic surface: 148.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.