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MDPI-ZINC03845442

 MMsINC code: MMs02178764
Type: Neutral
Formula: C9H16O4
SMILES:   O1CC(O)CC(O)C12OCCCC2
InChI:   InChI=1/C9H16O4/c10-7-5-8(11)9(13-6-7)3-1-2-4-12-9/h7-8,10-11H,1-6H2/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -0.63146  SlogP: 0.0253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22347  Sterimol/B1: 2.34504  Sterimol/B2: 3.26043  Sterimol/B3: 4.15319
  Sterimol/B4: 4.26429  Sterimol/L: 10.1237 
 
 Surface and Volume Properties
  Accessible surface: 363.215  Positive charged surface: 303.024  Negative charged surface: 60.1908  Volume: 177.75
  Hydrophobic surface: 277.638  Hydrophilic surface: 85.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.