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MDPI-ZINC03850094

 MMsINC code: MMs02182581
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)=116.605 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: 0.112409  Sterimol/B1: 2.08537  Sterimol/B2: 3.42507  Sterimol/B3: 4.7653
  Sterimol/B4: 5.54665  Sterimol/L: 14.9033 
 
 Surface and Volume Properties
  Accessible surface: 495.224  Positive charged surface: 369.9  Negative charged surface: 125.324  Volume: 307.875
  Hydrophobic surface: 348.27  Hydrophilic surface: 146.954
 
 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.