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ASINEX-ZINC04344243

 MMsINC code: MMs00326403
Type: Neutral
Formula: C15H18ClNO3
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)CNCC(O)C
InChI:   InChI=1/C15H18ClNO3/c1-10(18)8-17-9-12-4-6-14(20-12)11-3-5-15(19-2)13(16)7-11/h3-7,10,17-18H,8-9H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.766 g/mol  logS: -4.18147  SlogP: 3.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301431  Sterimol/B1: 2.87897  Sterimol/B2: 3.10062  Sterimol/B3: 3.80224
  Sterimol/B4: 5.88422  Sterimol/L: 17.8355 
 
 Surface and Volume Properties
  Accessible surface: 564.421  Positive charged surface: 359.371  Negative charged surface: 205.05  Volume: 280
  Hydrophobic surface: 467.339  Hydrophilic surface: 97.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00326404
ASINEX-ZINC04344243