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ACROSORGANICS-ZINC00404260

 MMsINC code: MMs00007661
Type: Neutral
Formula: C19H26O3
SMILES:   O(C)c1cc2c(CCC3C(CCCC23C)(C(OC)=O)C)cc1
InChI:   InChI=1/C19H26O3/c1-18-10-5-11-19(2,17(20)22-4)16(18)9-7-13-6-8-14(21-3)12-15(13)18/h6,8,12,16H,5,7,9-11H2,1-4H3/t16-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -5.00986  SlogP: 3.87847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186809  Sterimol/B1: 3.31128  Sterimol/B2: 4.31261  Sterimol/B3: 4.69339
  Sterimol/B4: 6.46991  Sterimol/L: 13.9406 
 
 Surface and Volume Properties
  Accessible surface: 511.783  Positive charged surface: 388.758  Negative charged surface: 123.025  Volume: 306.5
  Hydrophobic surface: 456.958  Hydrophilic surface: 54.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.