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PEPTECH-ZINC02567629

 MMsINC code: MMs02616683
Type: Neutral
Formula: C30H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(c1ccccc1)c1ccccc1)C(O)=O
InChI:   InChI=1/C30H25NO4/c32-29(33)28(27(20-11-3-1-4-12-20)21-13-5-2-6-14-21)31-30(34)35-19-26-24-17-9-7-15-22(24)23-16-8-10-18-25(23)26/h1-18,26-28H,19H2,(H,31,34)(H,32,33)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.533 g/mol  logS: -7.56031  SlogP: 5.8104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113319  Sterimol/B1: 2.77697  Sterimol/B2: 4.84762  Sterimol/B3: 6.63725
  Sterimol/B4: 7.35397  Sterimol/L: 19.2058 
 
 Surface and Volume Properties
  Accessible surface: 760.684  Positive charged surface: 421.603  Negative charged surface: 329.073  Volume: 448.625
  Hydrophobic surface: 657.263  Hydrophilic surface: 103.421
 
 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


MMs02616684
PEPTECH-ZINC02567629