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PUBCHEM-ZINC01559705

 MMsINC code: MMs02814486
Type: Neutral
Formula: C13H14ClNO2
SMILES:   Clc1n(c2c(cccc2)c1C(O)=O)CC(C)C
InChI:   InChI=1/C13H14ClNO2/c1-8(2)7-15-10-6-4-3-5-9(10)11(12(15)14)13(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.713 g/mol  logS: -3.31449  SlogP: 3.9153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940323  Sterimol/B1: 2.41038  Sterimol/B2: 3.79374  Sterimol/B3: 4.02835
  Sterimol/B4: 6.74486  Sterimol/L: 11.4473 
 
 Surface and Volume Properties
  Accessible surface: 446.817  Positive charged surface: 229.379  Negative charged surface: 212.502  Volume: 235
  Hydrophobic surface: 320.461  Hydrophilic surface: 126.356
 
 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


MMs02814487
PUBCHEM-ZINC01559705