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CHEMBRIDGE-ZINC02810716

 MMsINC code: MMs00717032
Type: Neutral
Formula: C27H27NO3
SMILES:   OC1(c2c(N(CCCc3ccccc3)C1=O)cccc2)CC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C27H27NO3/c1-2-20-14-16-22(17-15-20)25(29)19-27(31)23-12-6-7-13-24(23)28(26(27)30)18-8-11-21-9-4-3-5-10-21/h3-7,9-10,12-17,31H,2,8,11,18-19H2,1H3/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=103.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -6.40229  SlogP: 5.00044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125643  Sterimol/B1: 3.26996  Sterimol/B2: 4.23149  Sterimol/B3: 5.12054
  Sterimol/B4: 9.95318  Sterimol/L: 16.1754 
 
 Surface and Volume Properties
  Accessible surface: 731.22  Positive charged surface: 435.051  Negative charged surface: 296.169  Volume: 421.25
  Hydrophobic surface: 638.208  Hydrophilic surface: 93.012
 
 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.