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PUBCHEM-ZINC02042298

 MMsINC code: MMs02863491
Type: Neutral
Formula: C11H20ClNO3
SMILES:   ClCCCCC(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C11H20ClNO3/c1-8(2)7-9(11(15)16)13-10(14)5-3-4-6-12/h8-9H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=24.5777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.738 g/mol  logS: -2.36911  SlogP: 2.011  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0831668  Sterimol/B1: 1.969  Sterimol/B2: 3.05729  Sterimol/B3: 4.74327
  Sterimol/B4: 6.79877  Sterimol/L: 15.6096 
 
 Surface and Volume Properties
  Accessible surface: 505.264  Positive charged surface: 318.08  Negative charged surface: 187.184  Volume: 242
  Hydrophobic surface: 273.519  Hydrophilic surface: 231.745
 
 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


MMs02863492
PUBCHEM-ZINC02042298