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NCID-ZINC01733677

 MMsINC code: MMs02356072
Type: Ionized
Formula: C11H19ClNO3-
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)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=23.5095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.73 g/mol  logS: -2.62956  SlogP: 0.6763  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0926696  Sterimol/B1: 2.51391  Sterimol/B2: 2.55685  Sterimol/B3: 4.65666
  Sterimol/B4: 7.20686  Sterimol/L: 14.8095 
 
 Surface and Volume Properties
  Accessible surface: 495.842  Positive charged surface: 296.245  Negative charged surface: 199.597  Volume: 241.625
  Hydrophobic surface: 275.963  Hydrophilic surface: 219.879
 
 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:


MMs02356071
NCID-ZINC01733677