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PEPTECH-ZINC02585881

 MMsINC code: MMs02616899
Type: Neutral
Formula: C28H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C28H23NO4/c30-27(31)16-26(24-15-7-9-18-8-1-2-10-19(18)24)29-28(32)33-17-25-22-13-5-3-11-20(22)21-12-4-6-14-23(21)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.976 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: 0.169223  Sterimol/B1: 2.23393  Sterimol/B2: 5.14441  Sterimol/B3: 5.72532
  Sterimol/B4: 8.07741  Sterimol/L: 17.4681 
 
 Surface and Volume Properties
  Accessible surface: 720.248  Positive charged surface: 391.33  Negative charged surface: 312.485  Volume: 421.25
  Hydrophobic surface: 593.456  Hydrophilic surface: 126.792
 
 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


MMs02616900
PEPTECH-ZINC02585881