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MAYBRIDGE-ZINC04377042

 MMsINC code: MMs02172614
Type: Neutral
Formula: C24H33NO3
SMILES:   OC(=O)\C=C\C(=O)NCC1(C2CCc3c(ccc(c3)C(C)C)C2(CCC1)C)C
InChI:   InChI=1/C24H33NO3/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-25-21(26)10-11-22(27)28/h6,8,10-11,14,16,20H,5,7,9,12-13,15H2,1-4H3,(H,25,26)(H,27,28)/b11-10+/t20-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.532 g/mol  logS: -7.04975  SlogP: 4.57727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690642  Sterimol/B1: 1.98141  Sterimol/B2: 2.49262  Sterimol/B3: 5.69293
  Sterimol/B4: 6.35726  Sterimol/L: 21.4623 
 
 Surface and Volume Properties
  Accessible surface: 664.645  Positive charged surface: 429.874  Negative charged surface: 234.771  Volume: 395.25
  Hydrophobic surface: 449.041  Hydrophilic surface: 215.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02172615
MAYBRIDGE-ZINC04377042