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NCID-ZINC01679328

 MMsINC code: MMs02313905
Type: Neutral
Formula: C14H20ClNO2
SMILES:   ClCCN(C(C)C)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C14H20ClNO2/c1-11(2)16(10-9-15)13-6-3-12(4-7-13)5-8-14(17)18/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.772 g/mol  logS: -2.64478  SlogP: 3.15737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855644  Sterimol/B1: 2.31585  Sterimol/B2: 3.16191  Sterimol/B3: 4.64785
  Sterimol/B4: 6.47878  Sterimol/L: 14.6772 
 
 Surface and Volume Properties
  Accessible surface: 511.358  Positive charged surface: 292.091  Negative charged surface: 219.267  Volume: 268
  Hydrophobic surface: 297.831  Hydrophilic surface: 213.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02313906
NCID-ZINC01679328