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CHEMDIV-ZINC02018257

 MMsINC code: MMs00869675
Type: Neutral
Formula: C28H31NO6
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(N(Cc1ccccc1O)C)CCc1c2c(OC)c(OC)c(OC)c
1
InChI:   InChI=1/C28H31NO6/c1-29(16-18-8-6-7-9-22(18)30)21-12-10-17-14-25(33-3)27(34-4)28(35-5)26(17)19-11-13-24(32-2)23(31)15-20(19)21/h6-9,11,13-15,21,30H,10,12,16H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.557 g/mol  logS: -5.3023  SlogP: 4.55397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.167252  Sterimol/B1: 3.19949  Sterimol/B2: 6.01932  Sterimol/B3: 7.32958
  Sterimol/B4: 8.45777  Sterimol/L: 17.8843 
 
 Surface and Volume Properties
  Accessible surface: 736.113  Positive charged surface: 567.002  Negative charged surface: 169.111  Volume: 457.25
  Hydrophobic surface: 633.14  Hydrophilic surface: 102.973
 
 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: 0
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Ions/Tautomers related molecules


MMs00869676
CHEMDIV-ZINC02018257