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PUBCHEM-ZINC06158206

 MMsINC code: MMs03569218
Type: Neutral
Formula: C6H10ClNO3
SMILES:   ClC1C2OC(CO2)C(O)C1N
InChI:   InChI=1/C6H10ClNO3/c7-3-4(8)5(9)2-1-10-6(3)11-2/h2-6,9H,1,8H2/t2-,3-,4+,5-,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.603 g/mol  logS: -0.30833  SlogP: -0.543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.376967  Sterimol/B1: 2.41017  Sterimol/B2: 3.32669  Sterimol/B3: 4.07431
  Sterimol/B4: 4.33765  Sterimol/L: 8.72471 
 
 Surface and Volume Properties
  Accessible surface: 311.763  Positive charged surface: 207.155  Negative charged surface: 104.609  Volume: 143.125
  Hydrophobic surface: 137.597  Hydrophilic surface: 174.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03569219
PUBCHEM-ZINC06158206