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MDPI-ZINC03843901

 MMsINC code: MMs02177203
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CC2(C(C1)C1C(CC2)C2(C(CC(O)CC2)=CC1)C)C)C#C
InChI:   InChI=1/C21H30O2/c1-4-21(23)12-18-16-6-5-14-11-15(22)7-10-20(14,3)17(16)8-9-19(18,2)13-21/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16-,17-,18-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.16228  SlogP: 3.67441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154331  Sterimol/B1: 2.25969  Sterimol/B2: 3.6774  Sterimol/B3: 4.5842
  Sterimol/B4: 5.40654  Sterimol/L: 15.7204 
 
 Surface and Volume Properties
  Accessible surface: 528.833  Positive charged surface: 357.621  Negative charged surface: 171.212  Volume: 328
  Hydrophobic surface: 403.817  Hydrophilic surface: 125.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.