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PUBCHEM-ZINC04593057

MMsINC code: MMs03139210

Type: Neutral
Formula: C26H33NO4
SMILES:   O(C(=O)c1ccc(N2C(=O)C3C(C4CC3CC4)C2=O)cc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C26H33NO4/c1-14(2)20-11-4-15(3)12-21(20)31-26(30)16-7-9-19(10-8-16)27-24(28)22-17-5-6-18(13-17)23(22)25(27)29/h7-10,14-15,17-18,20-23H,4-6,11-13H2,1-3H3/t15-,17-,18+,20-,21-,22-,23+/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=151.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.553 g/mol  logS: -7.12639  SlogP: 4.8397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105282  Sterimol/B1: 2.52902  Sterimol/B2: 3.50847  Sterimol/B3: 5.88328
  Sterimol/B4: 7.63239  Sterimol/L: 17.3206 
 
 Surface and Volume Properties
  Accessible surface: 681.708  Positive charged surface: 449.816  Negative charged surface: 231.892  Volume: 418.5
  Hydrophobic surface: 548.338  Hydrophilic surface: 133.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.