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MDPI-ZINC03845832

 MMsINC code: MMs02179188
Type: Neutral
Formula: C24H30O4
SMILES:   O1C(C)(C)C(CCC1(C(O)(c1ccc(cc1)C)c1ccc(cc1)C)C)C(O)=O
InChI:   InChI=1/C24H30O4/c1-16-6-10-18(11-7-16)24(27,19-12-8-17(2)9-13-19)23(5)15-14-20(21(25)26)22(3,4)28-23/h6-13,20,27H,14-15H2,1-5H3,(H,25,26)/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.5 g/mol  logS: -5.30061  SlogP: 4.89934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322718  Sterimol/B1: 2.76168  Sterimol/B2: 2.88699  Sterimol/B3: 5.77019
  Sterimol/B4: 9.58479  Sterimol/L: 14.5773 
 
 Surface and Volume Properties
  Accessible surface: 607.836  Positive charged surface: 377.384  Negative charged surface: 230.452  Volume: 387.75
  Hydrophobic surface: 467.241  Hydrophilic surface: 140.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02179189
MDPI-ZINC03845832