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ANALYTICONDISCOVERY-ZINC04236974

 MMsINC code: MMs00032808
Type: Neutral
Formula: C23H35NO4
SMILES:   OC1CCC2C(CO)(C)C(O)CCC2(C)C1CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C23H35NO4/c1-15(16-7-5-4-6-8-16)24-21(28)13-17-18(26)9-10-19-22(17,2)12-11-20(27)23(19,3)14-25/h4-8,15,17-20,25-27H,9-14H2,1-3H3,(H,24,28)/t15-,17-,18-,19+,20-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.536 g/mol  logS: -3.25959  SlogP: 2.8961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927483  Sterimol/B1: 2.09313  Sterimol/B2: 4.75571  Sterimol/B3: 5.10944
  Sterimol/B4: 6.36851  Sterimol/L: 17.9118 
 
 Surface and Volume Properties
  Accessible surface: 644.831  Positive charged surface: 453.524  Negative charged surface: 191.306  Volume: 388
  Hydrophobic surface: 463.128  Hydrophilic surface: 181.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.