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CHEMBLOCK-ZINC00223056

 MMsINC code: MMs00502931
Type: Neutral
Formula: C18H28O3
SMILES:   O(CC(O)=O)c1ccc(cc1CC(C)(C)C)CC(C)(C)C
InChI:   InChI=1/C18H28O3/c1-17(2,3)10-13-7-8-15(21-12-16(19)20)14(9-13)11-18(4,5)6/h7-9H,10-12H2,1-6H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.419 g/mol  logS: -6.18725  SlogP: 4.32714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977269  Sterimol/B1: 2.31342  Sterimol/B2: 4.57238  Sterimol/B3: 4.77824
  Sterimol/B4: 6.51533  Sterimol/L: 14.3924 
 
 Surface and Volume Properties
  Accessible surface: 548.485  Positive charged surface: 369.989  Negative charged surface: 178.496  Volume: 314.5
  Hydrophobic surface: 355.611  Hydrophilic surface: 192.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00502932
CHEMBLOCK-ZINC00223056