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NCID-ZINC01690226

 MMsINC code: MMs02322566
Type: Neutral
Formula: C9H19ClNO2+
SMILES:   ClCC[N+](CCOC(=O)CC)(C)C
InChI:   InChI=1/C9H19ClNO2/c1-4-9(12)13-8-7-11(2,3)6-5-10/h4-8H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.709 g/mol  logS: -0.74063  SlogP: 1.2548  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102014  Sterimol/B1: 3.02226  Sterimol/B2: 3.13347  Sterimol/B3: 3.61907
  Sterimol/B4: 4.36046  Sterimol/L: 14.3205 
 
 Surface and Volume Properties
  Accessible surface: 428.156  Positive charged surface: 305.901  Negative charged surface: 122.255  Volume: 207.625
  Hydrophobic surface: 266.767  Hydrophilic surface: 161.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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: no related molecules available.