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CHEMDIV-ZINC06732366

 MMsINC code: MMs01003778
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-/m1/s1

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Potential Energy
Epot(MMFF94)=113.014 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: 0.133102  Sterimol/B1: 2.22052  Sterimol/B2: 3.45562  Sterimol/B3: 5.40725
  Sterimol/B4: 10.8793  Sterimol/L: 16.2268 
 
 Surface and Volume Properties
  Accessible surface: 714.739  Positive charged surface: 430.539  Negative charged surface: 284.201  Volume: 417.875
  Hydrophobic surface: 599.801  Hydrophilic surface: 114.938
 
 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.