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NCID-ZINC01665878

 MMsINC code: MMs02302024
Type: Neutral
Formula: C13H18ClNO2
SMILES:   ClCCN(CC)c1ccc(cc1)CCC(O)=O
InChI:   InChI=1/C13H18ClNO2/c1-2-15(10-9-14)12-6-3-11(4-7-12)5-8-13(16)17/h3-4,6-7H,2,5,8-10H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.745 g/mol  logS: -2.31757  SlogP: 2.76887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0670058  Sterimol/B1: 2.30569  Sterimol/B2: 2.74293  Sterimol/B3: 3.48832
  Sterimol/B4: 7.82225  Sterimol/L: 14.6037 
 
 Surface and Volume Properties
  Accessible surface: 500.86  Positive charged surface: 292.637  Negative charged surface: 208.223  Volume: 250.25
  Hydrophobic surface: 292.692  Hydrophilic surface: 208.168
 
 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


MMs02302025
NCID-ZINC01665878