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NCID-ZINC01733677

 MMsINC code: MMs02356071
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-/m0/s1

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Potential Energy
Epot(MMFF94)=24.586 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: 0.0830579  Sterimol/B1: 2.54703  Sterimol/B2: 2.56609  Sterimol/B3: 4.14838
  Sterimol/B4: 7.28483  Sterimol/L: 15.6217 
 
 Surface and Volume Properties
  Accessible surface: 507.597  Positive charged surface: 317.372  Negative charged surface: 190.225  Volume: 242
  Hydrophobic surface: 274.155  Hydrophilic surface: 233.442
 
 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


MMs02356072
NCID-ZINC01733677