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PUBCHEM-ZINC02044199

 MMsINC code: MMs02864294
Type: Neutral
Formula: C8H14ClNO3
SMILES:   ClCC(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C8H14ClNO3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.657 g/mol  logS: -2.08365  SlogP: 0.8407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202053  Sterimol/B1: 2.00693  Sterimol/B2: 3.13042  Sterimol/B3: 4.80468
  Sterimol/B4: 6.26464  Sterimol/L: 11.8327 
 
 Surface and Volume Properties
  Accessible surface: 412.513  Positive charged surface: 232.614  Negative charged surface: 179.9  Volume: 190
  Hydrophobic surface: 177.001  Hydrophilic surface: 235.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864295
PUBCHEM-ZINC02044199