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PEPTECH-ZINC02389729

 MMsINC code: MMs02616524
Type: Neutral
Formula: C28H29NO4
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)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.543 g/mol  logS: -7.93743  SlogP: 5.51847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106711  Sterimol/B1: 2.78927  Sterimol/B2: 3.96462  Sterimol/B3: 5.80824
  Sterimol/B4: 9.14924  Sterimol/L: 17.5673 
 
 Surface and Volume Properties
  Accessible surface: 765.17  Positive charged surface: 449.512  Negative charged surface: 306.624  Volume: 440
  Hydrophobic surface: 590.581  Hydrophilic surface: 174.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02616525
PEPTECH-ZINC02389729