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NCID-ZINC05551562

 MMsINC code: MMs02474342
Type: Neutral
Formula: C7H13NO4
SMILES:   OC1C(O)C(N)CC1C(OC)=O
InChI:   InChI=1/C7H13NO4/c1-12-7(11)3-2-4(8)6(10)5(3)9/h3-6,9-10H,2,8H2,1H3/t3-,4+,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=41.1998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.184 g/mol  logS: 0.60792  SlogP: -1.7716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131369  Sterimol/B1: 2.83557  Sterimol/B2: 3.48191  Sterimol/B3: 4.06286
  Sterimol/B4: 4.25863  Sterimol/L: 11.0537 
 
 Surface and Volume Properties
  Accessible surface: 366.362  Positive charged surface: 283.936  Negative charged surface: 82.4257  Volume: 160.5
  Hydrophobic surface: 185.613  Hydrophilic surface: 180.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02474343
NCID-ZINC05551562