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PUBCHEM-ZINC03872983

 MMsINC code: MMs03081632
Type: Neutral
Formula: C27H21N3O5
SMILES:   O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(O)(C2)C(OC)=O)cccc6)
c1c3cccc1
InChI:   InChI=1/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27-/m1/s1

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Potential Energy
Epot(MMFF94)=174.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.481 g/mol  logS: -6.82621  SlogP: 4.3285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197229  Sterimol/B1: 2.21976  Sterimol/B2: 3.5985  Sterimol/B3: 7.82807
  Sterimol/B4: 8.75059  Sterimol/L: 15.4003 
 
 Surface and Volume Properties
  Accessible surface: 635.011  Positive charged surface: 406.304  Negative charged surface: 210.329  Volume: 410.75
  Hydrophobic surface: 487.619  Hydrophilic surface: 147.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.