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NCID-ZINC01560925

 MMsINC code: MMs02223198
Type: Ionized
Formula: C8H13ClNO3-
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)/p-1/t5-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=32.8785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.649 g/mol  logS: -2.03065  SlogP: -0.494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.227731  Sterimol/B1: 2.49363  Sterimol/B2: 3.17232  Sterimol/B3: 3.53048
  Sterimol/B4: 6.33112  Sterimol/L: 11.7487 
 
 Surface and Volume Properties
  Accessible surface: 398.156  Positive charged surface: 202.013  Negative charged surface: 196.143  Volume: 187.125
  Hydrophobic surface: 181.34  Hydrophilic surface: 216.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02223197
NCID-ZINC01560925