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NCID-ZINC04429125

 MMsINC code: MMs02387292
Type: Neutral
Formula: C24H38O3
SMILES:   OC1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(CC=C3C2(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/h11,15-20,25H,4-10,12-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.565 g/mol  logS: -6.88627  SlogP: 5.4272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113764  Sterimol/B1: 2.55212  Sterimol/B2: 4.37695  Sterimol/B3: 4.51437
  Sterimol/B4: 6.6474  Sterimol/L: 17.7301 
 
 Surface and Volume Properties
  Accessible surface: 605.404  Positive charged surface: 441.057  Negative charged surface: 164.347  Volume: 386.875
  Hydrophobic surface: 410.152  Hydrophilic surface: 195.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02387293
NCID-ZINC04429125