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PEPTECH-ZINC02389729

 MMsINC code: MMs02616525
Type: Ionized
Formula: C28H28NO4-
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)C(C)(C)C)C(=O)[
O-]
InChI:   InChI=1/C28H29NO4/c1-28(2,3)19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/p-1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.535 g/mol  logS: -8.19788  SlogP: 4.18377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525633  Sterimol/B1: 2.58725  Sterimol/B2: 4.29212  Sterimol/B3: 4.84747
  Sterimol/B4: 9.92046  Sterimol/L: 17.6228 
 
 Surface and Volume Properties
  Accessible surface: 754.582  Positive charged surface: 433.473  Negative charged surface: 310.411  Volume: 446
  Hydrophobic surface: 596.281  Hydrophilic surface: 158.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02616524
PEPTECH-ZINC02389729