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CHEMDIV-ZINC06732367

 MMsINC code: MMs01003779
Type: Neutral
Formula: C27H27NO3
SMILES:   OC1(c2c(N(Cc3ccc(cc3)C)C1=O)cccc2)CC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H27NO3/c1-18(2)21-12-14-22(15-13-21)25(29)16-27(31)23-6-4-5-7-24(23)28(26(27)30)17-20-10-8-19(3)9-11-20/h4-15,18,31H,16-17H2,1-3H3/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=108.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -7.12819  SlogP: 5.70372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049109  Sterimol/B1: 2.76985  Sterimol/B2: 3.20026  Sterimol/B3: 4.77028
  Sterimol/B4: 9.03892  Sterimol/L: 20.5254 
 
 Surface and Volume Properties
  Accessible surface: 715.838  Positive charged surface: 429.648  Negative charged surface: 286.19  Volume: 414.875
  Hydrophobic surface: 602.499  Hydrophilic surface: 113.339
 
 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.