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NCID-ZINC01560906

 MMsINC code: MMs02223166
Type: Neutral
Formula: C7H12ClNO5
SMILES:   ClCC(=O)NC(C(O)COC)C(O)=O
InChI:   InChI=1/C7H12ClNO5/c1-14-3-4(10)6(7(12)13)9-5(11)2-8/h4,6,10H,2-3H2,1H3,(H,9,11)(H,12,13)/t4-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=53.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.628 g/mol  logS: -0.46433  SlogP: -1.1981  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126058  Sterimol/B1: 3.11  Sterimol/B2: 3.47433  Sterimol/B3: 3.97738
  Sterimol/B4: 6.29628  Sterimol/L: 12.4908 
 
 Surface and Volume Properties
  Accessible surface: 420.371  Positive charged surface: 258.422  Negative charged surface: 161.949  Volume: 190
  Hydrophobic surface: 186.471  Hydrophilic surface: 233.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02223167
NCID-ZINC01560906