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CHEMSTAR-ZINC01320440

 MMsINC code: MMs01078336
Type: Neutral
Formula: C28H29NO3
SMILES:   OC1(c2c(N(Cc3cc(ccc3C)C)C1=O)cccc2)CC(=O)c1ccc(cc1)CCC
InChI:   InChI=1/C28H29NO3/c1-4-7-21-12-14-22(15-13-21)26(30)17-28(32)24-8-5-6-9-25(24)29(27(28)31)18-23-16-19(2)10-11-20(23)3/h5-6,8-16,32H,4,7,17-18H2,1-3H3/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=110.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.544 g/mol  logS: -7.60211  SlogP: 5.84121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816676  Sterimol/B1: 4.26589  Sterimol/B2: 4.64924  Sterimol/B3: 5.09456
  Sterimol/B4: 7.16139  Sterimol/L: 20.6614 
 
 Surface and Volume Properties
  Accessible surface: 746.886  Positive charged surface: 451.706  Negative charged surface: 295.18  Volume: 432.625
  Hydrophobic surface: 653.711  Hydrophilic surface: 93.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.