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PUBCHEM-ZINC05760230

 MMsINC code: MMs03373721
Type: Neutral
Formula: C9H18ClNO2
SMILES:   ClCCN(C(C)C)CCOC(=O)C
InChI:   InChI=1/C9H18ClNO2/c1-8(2)11(5-4-10)6-7-13-9(3)12/h8H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.701 g/mol  logS: -1.32366  SlogP: 1.4987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175404  Sterimol/B1: 2.25339  Sterimol/B2: 3.02933  Sterimol/B3: 5.03587
  Sterimol/B4: 5.2321  Sterimol/L: 13.3671 
 
 Surface and Volume Properties
  Accessible surface: 426.38  Positive charged surface: 267.337  Negative charged surface: 159.043  Volume: 207.375
  Hydrophobic surface: 279.273  Hydrophilic surface: 147.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03373722
PUBCHEM-ZINC05760230