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AURORAFEINCHEMIE-ZINC06779966

 MMsINC code: MMs00481613
Type: Neutral
Formula: C27H27NO3
SMILES:   O1c2c(C=C(C(=O)NCc3ccccc3)C1=O)cc(cc2)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C27H27NO3/c29-25(28-16-17-4-2-1-3-5-17)23-12-21-11-22(6-7-24(21)31-26(23)30)27-13-18-8-19(14-27)10-20(9-18)15-27/h1-7,11-12,18-20H,8-10,13-16H2,(H,28,29)/t18-,19+,20-,27-

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Potential Energy
Epot(MMFF94)=100.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -9.52584  SlogP: 5.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402229  Sterimol/B1: 3.57531  Sterimol/B2: 3.92982  Sterimol/B3: 4.33393
  Sterimol/B4: 5.01019  Sterimol/L: 20.9196 
 
 Surface and Volume Properties
  Accessible surface: 684.492  Positive charged surface: 444.376  Negative charged surface: 240.116  Volume: 399.375
  Hydrophobic surface: 585.352  Hydrophilic surface: 99.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.