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PUBCHEM-ZINC04657691

 MMsINC code: MMs03148464
Type: Neutral
Formula: C16H17Cl2NO
SMILES:   Clc1cc(ccc1Cl)CNC(C(O)c1ccccc1)C
InChI:   InChI=1/C16H17Cl2NO/c1-11(16(20)13-5-3-2-4-6-13)19-10-12-7-8-14(17)15(18)9-12/h2-9,11,16,19-20H,10H2,1H3/t11-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.224 g/mol  logS: -4.48653  SlogP: 4.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472745  Sterimol/B1: 2.53292  Sterimol/B2: 2.79297  Sterimol/B3: 4.40263
  Sterimol/B4: 5.57665  Sterimol/L: 17.5227 
 
 Surface and Volume Properties
  Accessible surface: 545.472  Positive charged surface: 254.803  Negative charged surface: 290.669  Volume: 289.625
  Hydrophobic surface: 479.004  Hydrophilic surface: 66.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03148465
PUBCHEM-ZINC04657691