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NCID-ZINC01560925

 MMsINC code: MMs02223197
Type: Neutral
Formula: C8H14ClNO3
SMILES:   ClCC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C8H14ClNO3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=36.7745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.657 g/mol  logS: -1.7702  SlogP: 0.8407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198609  Sterimol/B1: 2.50408  Sterimol/B2: 2.79386  Sterimol/B3: 3.70181
  Sterimol/B4: 6.71456  Sterimol/L: 11.9955 
 
 Surface and Volume Properties
  Accessible surface: 404.572  Positive charged surface: 224.44  Negative charged surface: 180.132  Volume: 188.625
  Hydrophobic surface: 181.743  Hydrophilic surface: 222.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02223198
NCID-ZINC01560925