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NCID-ZINC04416431

 MMsINC code: MMs02386233
Type: Neutral
Formula: C16H26O4
SMILES:   O1C(C)(C2C(OC)C(O)CCC23OC3)C1CC=C(C)C
InChI:   InChI=1/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.38 g/mol  logS: -2.42192  SlogP: 2.0551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236798  Sterimol/B1: 3.94741  Sterimol/B2: 4.38994  Sterimol/B3: 4.43154
  Sterimol/B4: 5.89656  Sterimol/L: 13.1486 
 
 Surface and Volume Properties
  Accessible surface: 515.904  Positive charged surface: 367.12  Negative charged surface: 148.785  Volume: 292.625
  Hydrophobic surface: 438.829  Hydrophilic surface: 77.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.