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PUBCHEM-ZINC04765180

 MMsINC code: MMs03168280
Type: Neutral
Formula: C18H26O3
SMILES:   O(C(=O)C(O)c1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H26O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-17,19H,9-11H2,1-3H3/t13-,15+,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.403 g/mol  logS: -4.78264  SlogP: 3.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231878  Sterimol/B1: 3.09068  Sterimol/B2: 4.00045  Sterimol/B3: 4.44518
  Sterimol/B4: 7.54204  Sterimol/L: 13.4596 
 
 Surface and Volume Properties
  Accessible surface: 524.838  Positive charged surface: 346.226  Negative charged surface: 178.612  Volume: 303.5
  Hydrophobic surface: 408.084  Hydrophilic surface: 116.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.