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ENAMINE-ZINC07191705

 MMsINC code: MMs01724161
Type: Neutral
Formula: C26H37NO4
SMILES:   Oc1c(cc(cc1C(OCC(=O)NCC12CC3CC(C1)CC(C2)C3)=O)C(C)C)C(C)C
InChI:   InChI=1/C26H37NO4/c1-15(2)20-8-21(16(3)4)24(29)22(9-20)25(30)31-13-23(28)27-14-26-10-17-5-18(11-26)7-19(6-17)12-26/h8-9,15-19,29H,5-7,10-14H2,1-4H3,(H,27,28)/t17-,18+,19-,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.585 g/mol  logS: -7.99022  SlogP: 5.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380407  Sterimol/B1: 2.47317  Sterimol/B2: 2.55846  Sterimol/B3: 4.86522
  Sterimol/B4: 7.98797  Sterimol/L: 20.3277 
 
 Surface and Volume Properties
  Accessible surface: 752.026  Positive charged surface: 563.806  Negative charged surface: 188.22  Volume: 434.5
  Hydrophobic surface: 570.591  Hydrophilic surface: 181.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.