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PUBCHEM-ZINC02030282

 MMsINC code: MMs02858838
Type: Ionized
Formula: C8H13ClNO3-
SMILES:   ClCC(=O)NC(CCCC)C(=O)[O-]
InChI:   InChI=1/C8H14ClNO3/c1-2-3-4-6(8(12)13)10-7(11)5-9/h6H,2-5H2,1H3,(H,10,11)(H,12,13)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=27.3083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.649 g/mol  logS: -2.3441  SlogP: -0.3499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105944  Sterimol/B1: 2.97407  Sterimol/B2: 3.13264  Sterimol/B3: 3.34293
  Sterimol/B4: 6.54867  Sterimol/L: 12.4696 
 
 Surface and Volume Properties
  Accessible surface: 418.433  Positive charged surface: 227.96  Negative charged surface: 190.473  Volume: 188.125
  Hydrophobic surface: 205.661  Hydrophilic surface: 212.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02858837
PUBCHEM-ZINC02030282