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NCID-ZINC05339088

 MMsINC code: MMs02452262
Type: Neutral
Formula: C23H36O4
SMILES:   OC1CC2CCC3C4CCC(C(CC(O)=O)C)C4(C)C(=O)CC3C2(CC1)C
InChI:   InChI=1/C23H36O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-19,24H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18-,19+,22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.537 g/mol  logS: -5.01592  SlogP: 4.296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980593  Sterimol/B1: 2.73839  Sterimol/B2: 4.32717  Sterimol/B3: 4.58187
  Sterimol/B4: 5.77334  Sterimol/L: 16.2094 
 
 Surface and Volume Properties
  Accessible surface: 578.85  Positive charged surface: 410.729  Negative charged surface: 168.12  Volume: 377.625
  Hydrophobic surface: 373.64  Hydrophilic surface: 205.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs02452263
NCID-ZINC05339088