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PEPTECH-ZINC04208817

 MMsINC code: MMs02616935
Type: Neutral
Formula: C28H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1c2c(ccc1)cccc2)C(O)=O
InChI:   InChI=1/C28H23NO4/c30-27(31)26(16-19-10-7-9-18-8-1-2-11-20(18)19)29-28(32)33-17-25-23-14-5-3-12-21(23)22-13-4-6-15-24(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)=106.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.495 g/mol  logS: -7.79573  SlogP: 5.37417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116745  Sterimol/B1: 2.40168  Sterimol/B2: 4.60441  Sterimol/B3: 6.75054
  Sterimol/B4: 7.96804  Sterimol/L: 16.9304 
 
 Surface and Volume Properties
  Accessible surface: 710.652  Positive charged surface: 377.477  Negative charged surface: 315.079  Volume: 423.5
  Hydrophobic surface: 586.849  Hydrophilic surface: 123.803
 
 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


MMs02616936
PEPTECH-ZINC04208817