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NCID-ZINC05463104

 MMsINC code: MMs02464380
Type: Neutral
Formula: C34H40N2O7
SMILES:   O1C2=C(C3C(C4C5=C(OC(C4)(C3)C)c3c(N(C)C5=O)c(OC)c(OC)cc3)C1(
C)C)CN(c1c2ccc(OC)c1OC)C
InChI:   InChI=1/C34H40N2O7/c1-33(2)25-19(21-16-35(4)26-17(28(21)42-33)10-12-22(38-6)30(26)40-8)14-34(3)15-20(25)24-29(43-34)18-11-13-23(39-7)31(41-9)27(18)36(5)32(24)37/h10-13,19-20,25H,14-16H2,1-9H3/t19-,20+,25-,34-/m1/s1

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Potential Energy
Epot(MMFF94)=291.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.701 g/mol  logS: -6.27367  SlogP: 5.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216034  Sterimol/B1: 2.17972  Sterimol/B2: 4.16199  Sterimol/B3: 6.96156
  Sterimol/B4: 8.70796  Sterimol/L: 20.5769 
 
 Surface and Volume Properties
  Accessible surface: 841.112  Positive charged surface: 698.26  Negative charged surface: 142.852  Volume: 556.75
  Hydrophobic surface: 748.963  Hydrophilic surface: 92.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.