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PEPTECH-ZINC04241903

 MMsINC code: MMs02617503
Type: Ionized
Formula: C26H24NO4-
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)/p-1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.481 g/mol  logS: -7.12614  SlogP: 3.50311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181069  Sterimol/B1: 2.15508  Sterimol/B2: 2.65483  Sterimol/B3: 6.28655
  Sterimol/B4: 9.45056  Sterimol/L: 15.9735 
 
 Surface and Volume Properties
  Accessible surface: 660.688  Positive charged surface: 359.77  Negative charged surface: 290.843  Volume: 409.375
  Hydrophobic surface: 538.556  Hydrophilic surface: 122.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02617502
PEPTECH-ZINC04241903