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NCID-ZINC05757573

 MMsINC code: MMs02494100
Type: Neutral
Formula: C15H26O4
SMILES:   OC1C=2C(CC(O)C1C(CO)C)(C)C(O)CCC=2C
InChI:   InChI=1/C15H26O4/c1-8-4-5-11(18)15(3)6-10(17)12(9(2)7-16)14(19)13(8)15/h9-12,14,16-19H,4-7H2,1-3H3/t9-,10+,11+,12+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.369 g/mol  logS: -0.64745  SlogP: 0.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.343111  Sterimol/B1: 2.11896  Sterimol/B2: 3.86106  Sterimol/B3: 4.11199
  Sterimol/B4: 7.52911  Sterimol/L: 11.296 
 
 Surface and Volume Properties
  Accessible surface: 451.457  Positive charged surface: 345.076  Negative charged surface: 106.381  Volume: 267.125
  Hydrophobic surface: 276.985  Hydrophilic surface: 174.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.