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NCID-ZINC05411443

 MMsINC code: MMs02460229
Type: Neutral
Formula: C15H30O8
SMILES:   O1C(COCCOCCO)C(OC1(C)C)COCCOCCO
InChI:   InChI=1/C15H30O8/c1-15(2)22-13(11-20-9-7-18-5-3-16)14(23-15)12-21-10-8-19-6-4-17/h13-14,16-17H,3-12H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.397 g/mol  logS: -0.90052  SlogP: -0.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107932  Sterimol/B1: 2.12137  Sterimol/B2: 3.34198  Sterimol/B3: 5.26726
  Sterimol/B4: 9.21659  Sterimol/L: 18.9076 
 
 Surface and Volume Properties
  Accessible surface: 707.23  Positive charged surface: 598.219  Negative charged surface: 109.011  Volume: 330.5
  Hydrophobic surface: 530.594  Hydrophilic surface: 176.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.