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PEPTECH-ZINC02556733

 MMsINC code: MMs02616657
Type: Neutral
Formula: C30H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1)-c1ccccc1)C(O)=
O
InChI:   InChI=1/C30H25NO4/c32-29(33)28(18-20-14-16-22(17-15-20)21-8-2-1-3-9-21)31-30(34)35-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,31,34)(H,32,33)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.533 g/mol  logS: -8.34423  SlogP: 5.88797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814275  Sterimol/B1: 2.47805  Sterimol/B2: 3.27323  Sterimol/B3: 4.49549
  Sterimol/B4: 12.6104  Sterimol/L: 17.3764 
 
 Surface and Volume Properties
  Accessible surface: 758.369  Positive charged surface: 391.071  Negative charged surface: 346.278  Volume: 451.5
  Hydrophobic surface: 634.541  Hydrophilic surface: 123.828
 
 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


MMs02616658
PEPTECH-ZINC02556733