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NCID-ZINC04743703

 MMsINC code: MMs02399611
Type: Neutral
Formula: C8H14O5
SMILES:   OC1C(O)CC(CC1O)C(OC)=O
InChI:   InChI=1/C8H14O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h4-7,9-11H,2-3H2,1H3/t4-,5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=44.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.195 g/mol  logS: 0.30005  SlogP: -1.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10673  Sterimol/B1: 2.98011  Sterimol/B2: 3.13608  Sterimol/B3: 3.59259
  Sterimol/B4: 4.45035  Sterimol/L: 11.8338 
 
 Surface and Volume Properties
  Accessible surface: 378.622  Positive charged surface: 294.628  Negative charged surface: 83.9938  Volume: 171.375
  Hydrophobic surface: 210.124  Hydrophilic surface: 168.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.