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PEPTECH-ZINC02386999

 MMsINC code: MMs02616490
Type: Neutral
Formula: C28H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H23NO4/c30-27(31)16-26(20-14-13-18-7-1-2-8-19(18)15-20)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.495 g/mol  logS: -7.61618  SlogP: 5.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868027  Sterimol/B1: 2.43107  Sterimol/B2: 5.26502  Sterimol/B3: 6.18969
  Sterimol/B4: 7.86381  Sterimol/L: 20.2802 
 
 Surface and Volume Properties
  Accessible surface: 735.493  Positive charged surface: 404.721  Negative charged surface: 310.456  Volume: 420
  Hydrophobic surface: 610.194  Hydrophilic surface: 125.299
 
 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: 0
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Ions/Tautomers related molecules


MMs02616491
PEPTECH-ZINC02386999