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ENAMINE-ZINC03268976

 MMsINC code: MMs01341322
Type: Neutral
Formula: C19H28O5
SMILES:   o1c(C)c(cc1C)C(OCC(OC1CC(CCC1C(C)C)C)=O)=O
InChI:   InChI=1/C19H28O5/c1-11(2)15-7-6-12(3)8-17(15)24-18(20)10-22-19(21)16-9-13(4)23-14(16)5/h9,11-12,15,17H,6-8,10H2,1-5H3/t12-,15+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.428 g/mol  logS: -5.61878  SlogP: 4.05724  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115155  Sterimol/B1: 2.26996  Sterimol/B2: 5.33385  Sterimol/B3: 5.68277
  Sterimol/B4: 6.89232  Sterimol/L: 16.4375 
 
 Surface and Volume Properties
  Accessible surface: 637.497  Positive charged surface: 424.298  Negative charged surface: 213.199  Volume: 341.625
  Hydrophobic surface: 511.189  Hydrophilic surface: 126.308
 
 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.