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IBS-ZINC02110554

 MMsINC code: MMs01787418
Type: Neutral
Formula: C23H27NO6
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)CCc1cc(OC)c(O)cc1)c2OC
InChI:   InChI=1/C23H27NO6/c1-24-9-8-15-11-20-22(30-13-29-20)23(28-3)21(15)17(24)12-16(25)6-4-14-5-7-18(26)19(10-14)27-2/h5,7,10-11,17,26H,4,6,8-9,12-13H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -3.05867  SlogP: 3.35454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133054  Sterimol/B1: 2.31039  Sterimol/B2: 4.71232  Sterimol/B3: 4.82799
  Sterimol/B4: 10.559  Sterimol/L: 15.9582 
 
 Surface and Volume Properties
  Accessible surface: 685.533  Positive charged surface: 541.586  Negative charged surface: 143.947  Volume: 391
  Hydrophobic surface: 564.537  Hydrophilic surface: 120.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs01787419
IBS-ZINC02110554