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NCID-ZINC01724021

 MMsINC code: MMs02348086
Type: Neutral
Formula: C9H16O5
SMILES:   O(C(C(OCCC)=O)C)C(=O)C(O)C
InChI:   InChI=1/C9H16O5/c1-4-5-13-9(12)7(3)14-8(11)6(2)10/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=29.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -1.38774  SlogP: 0.2521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476979  Sterimol/B1: 2.90631  Sterimol/B2: 2.97884  Sterimol/B3: 3.11817
  Sterimol/B4: 5.14761  Sterimol/L: 14.8853 
 
 Surface and Volume Properties
  Accessible surface: 452.21  Positive charged surface: 308.015  Negative charged surface: 144.194  Volume: 197.875
  Hydrophobic surface: 272.798  Hydrophilic surface: 179.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.