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IBS-ZINC02116338

MMsINC code: MMs01788853

Type: Ionized
Formula: C24H37O3-
SMILES:   OC1CC2=CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/p-1/t15-,17+,18+,19+,20+,21+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.557 g/mol  logS: -7.46017  SlogP: 4.0925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112058  Sterimol/B1: 2.05448  Sterimol/B2: 3.62112  Sterimol/B3: 5.18546
  Sterimol/B4: 6.29381  Sterimol/L: 18.9269 
 
 Surface and Volume Properties
  Accessible surface: 619.743  Positive charged surface: 436.263  Negative charged surface: 183.48  Volume: 394.5
  Hydrophobic surface: 422.872  Hydrophilic surface: 196.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 8
 
 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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MMs01788852
IBS-ZINC02116338