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NCID-ZINC04720733

 MMsINC code: MMs02396612
Type: Neutral
Formula: C9H16O5
SMILES:   O1C2OC(OC2C(O)C1CCO)(C)C
InChI:   InChI=1/C9H16O5/c1-9(2)13-7-6(11)5(3-4-10)12-8(7)14-9/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.70394  SlogP: -0.3939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171365  Sterimol/B1: 3.29353  Sterimol/B2: 3.42683  Sterimol/B3: 4.02276
  Sterimol/B4: 4.96651  Sterimol/L: 11.369 
 
 Surface and Volume Properties
  Accessible surface: 390.562  Positive charged surface: 293.383  Negative charged surface: 97.1793  Volume: 187.25
  Hydrophobic surface: 224.796  Hydrophilic surface: 165.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.