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PEPTECH-ZINC04241905

 MMsINC code: MMs02617504
Type: Neutral
Formula: C26H25NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(Cc1ccc(cc1C)C)C(O)=O
InChI:   InChI=1/C26H25NO4/c1-16-11-12-18(17(2)13-16)14-24(25(28)29)27-26(30)31-15-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-13,23-24H,14-15H2,1-2H3,(H,27,30)(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.489 g/mol  logS: -6.86569  SlogP: 4.83781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820746  Sterimol/B1: 2.12754  Sterimol/B2: 3.43818  Sterimol/B3: 4.50488
  Sterimol/B4: 10.6972  Sterimol/L: 16.8811 
 
 Surface and Volume Properties
  Accessible surface: 699.343  Positive charged surface: 397.781  Negative charged surface: 291.476  Volume: 408.625
  Hydrophobic surface: 576.563  Hydrophilic surface: 122.78
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02617505
PEPTECH-ZINC04241905