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MDPI-ZINC03850093

 MMsINC code: MMs02182580
Type: Neutral
Formula: C19H30O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3=O)C
InChI:   InChI=1/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,16-17,20,22H,3-10H2,1-2H3/t11-,12+,13+,14-,16+,17+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.446 g/mol  logS: -2.8885  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139686  Sterimol/B1: 2.71579  Sterimol/B2: 2.91206  Sterimol/B3: 4.8623
  Sterimol/B4: 5.80475  Sterimol/L: 14.5575 
 
 Surface and Volume Properties
  Accessible surface: 497.667  Positive charged surface: 368.226  Negative charged surface: 129.441  Volume: 307.75
  Hydrophobic surface: 346.439  Hydrophilic surface: 151.228
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.