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AURORAFEINCHEMIE-ZINC01532322

 MMsINC code: MMs00448529
Type: Neutral
Formula: C13H15Cl2NO
SMILES:   Clc1cc(Cl)ccc1OCCCN(CC#C)C
InChI:   InChI=1/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.175 g/mol  logS: -3.92215  SlogP: 3.32731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031811  Sterimol/B1: 2.42884  Sterimol/B2: 3.90509  Sterimol/B3: 4.10116
  Sterimol/B4: 4.81473  Sterimol/L: 18.1651 
 
 Surface and Volume Properties
  Accessible surface: 520.024  Positive charged surface: 261.973  Negative charged surface: 258.051  Volume: 257
  Hydrophobic surface: 491.508  Hydrophilic surface: 28.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00448530
AURORAFEINCHEMIE-ZINC01532322