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NCID-ZINC01576848

 MMsINC code: MMs02235313
Type: Neutral
Formula: C7H14O5
SMILES:   O(C(=O)C(O)C)CCOCCO
InChI:   InChI=1/C7H14O5/c1-6(9)7(10)12-5-4-11-3-2-8/h6,8-9H,2-5H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=44.2861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.184 g/mol  logS: -0.06348  SlogP: -1.0807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103535  Sterimol/B1: 2.12901  Sterimol/B2: 2.92825  Sterimol/B3: 4.37351
  Sterimol/B4: 4.57288  Sterimol/L: 12.447 
 
 Surface and Volume Properties
  Accessible surface: 418.675  Positive charged surface: 328.348  Negative charged surface: 90.3272  Volume: 168.75
  Hydrophobic surface: 254.666  Hydrophilic surface: 164.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.