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NCID-ZINC05049486

 MMsINC code: MMs02433250
Type: Neutral
Formula: C12H20O4
SMILES:   O1C2CC(OCC2OC12CCCCC2)OC
InChI:   InChI=1/C12H20O4/c1-13-11-7-9-10(8-14-11)16-12(15-9)5-3-2-4-6-12/h9-11H,2-8H2,1H3/t9-,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -2.06838  SlogP: 1.8236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119112  Sterimol/B1: 2.80844  Sterimol/B2: 3.59413  Sterimol/B3: 4.0584
  Sterimol/B4: 4.69704  Sterimol/L: 13.5893 
 
 Surface and Volume Properties
  Accessible surface: 436.452  Positive charged surface: 364.104  Negative charged surface: 72.348  Volume: 222.125
  Hydrophobic surface: 402.665  Hydrophilic surface: 33.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.