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NCID-ZINC01555487

 MMsINC code: MMs02219183
Type: Neutral
Formula: C16H17Cl2NO2
SMILES:   Clc1ccc(cc1)C(NCCO)C(O)c1ccc(Cl)cc1
InChI:   InChI=1/C16H17Cl2NO2/c17-13-5-1-11(2-6-13)15(19-9-10-20)16(21)12-3-7-14(18)8-4-12/h1-8,15-16,19-21H,9-10H2/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.223 g/mol  logS: -3.95678  SlogP: 3.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147233  Sterimol/B1: 2.57515  Sterimol/B2: 2.74408  Sterimol/B3: 4.75342
  Sterimol/B4: 7.44564  Sterimol/L: 16.615 
 
 Surface and Volume Properties
  Accessible surface: 552.254  Positive charged surface: 280.484  Negative charged surface: 271.771  Volume: 295
  Hydrophobic surface: 475.448  Hydrophilic surface: 76.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02219184
NCID-ZINC01555487