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MDPI-ZINC03843798

 MMsINC code: MMs02177140
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C#C
InChI:   InChI=1/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/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)=132.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.53538  SlogP: 3.67441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146181  Sterimol/B1: 2.47108  Sterimol/B2: 2.52499  Sterimol/B3: 5.02654
  Sterimol/B4: 5.97328  Sterimol/L: 15.5029 
 
 Surface and Volume Properties
  Accessible surface: 527.317  Positive charged surface: 361.952  Negative charged surface: 165.365  Volume: 327.375
  Hydrophobic surface: 400.009  Hydrophilic surface: 127.308
 
 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.