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NCID-ZINC04353246

 MMsINC code: MMs02383640
Type: Neutral
Formula: C7H12O5
SMILES:   O1COC2C(OCOC2)C1CO
InChI:   InChI=1/C7H12O5/c8-1-5-7-6(11-4-10-5)2-9-3-12-7/h5-8H,1-4H2/t5-,6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.168 g/mol  logS: 0.33276  SlogP: -0.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199051  Sterimol/B1: 2.28405  Sterimol/B2: 3.16946  Sterimol/B3: 3.7195
  Sterimol/B4: 4.71139  Sterimol/L: 9.33547 
 
 Surface and Volume Properties
  Accessible surface: 333.191  Positive charged surface: 272.854  Negative charged surface: 60.3373  Volume: 152
  Hydrophobic surface: 190.149  Hydrophilic surface: 143.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.