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NCID-ZINC04104893

 MMsINC code: MMs02382873
Type: Neutral
Formula: C23H36O4
SMILES:   O(C(=O)C)C1CC2CCC3C4CCC(CC(O)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H36O4/c1-14(24)27-17-8-10-22(2)15(12-17)4-6-18-19-7-5-16(13-21(25)26)23(19,3)11-9-20(18)22/h15-20H,4-13H2,1-3H3,(H,25,26)/t15-,16+,17-,18-,19-,20-,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -7.30782  SlogP: 5.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628557  Sterimol/B1: 3.41857  Sterimol/B2: 3.49646  Sterimol/B3: 3.56
  Sterimol/B4: 5.20883  Sterimol/L: 20.0493 
 
 Surface and Volume Properties
  Accessible surface: 610.992  Positive charged surface: 431.298  Negative charged surface: 179.694  Volume: 380.75
  Hydrophobic surface: 453.667  Hydrophilic surface: 157.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs02382874
NCID-ZINC04104893