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IBS-ZINC02279260

 MMsINC code: MMs01822527
Type: Neutral
Formula: C27H21NO3
SMILES:   O(Cc1ccccc1)C(=O)/C(/NC(=O)c1ccccc1)=C\c1c2c(ccc1)cccc2
InChI:   InChI=1/C27H21NO3/c29-26(22-13-5-2-6-14-22)28-25(27(30)31-19-20-10-3-1-4-11-20)18-23-16-9-15-21-12-7-8-17-24(21)23/h1-18H,19H2,(H,28,29)/b25-18-

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Potential Energy
Epot(MMFF94)=150.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -7.92423  SlogP: 5.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606568  Sterimol/B1: 3.54554  Sterimol/B2: 3.96364  Sterimol/B3: 5.15015
  Sterimol/B4: 9.28378  Sterimol/L: 18.143 
 
 Surface and Volume Properties
  Accessible surface: 701.594  Positive charged surface: 370.409  Negative charged surface: 320.658  Volume: 401.125
  Hydrophobic surface: 639.912  Hydrophilic surface: 61.682
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.