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PUBCHEM-ZINC03634812

 MMsINC code: MMs03029118
Type: Ionized
Formula: C16H18Cl2NO+
SMILES:   Clc1cc(ccc1)C(O)(C(C[NH3+])C)c1cc(Cl)ccc1
InChI:   InChI=1/C16H17Cl2NO/c1-11(10-19)16(20,12-4-2-6-14(17)8-12)13-5-3-7-15(18)9-13/h2-9,11,20H,10,19H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.232 g/mol  logS: -4.46289  SlogP: 3.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297591  Sterimol/B1: 2.55283  Sterimol/B2: 3.79279  Sterimol/B3: 4.98775
  Sterimol/B4: 8.27896  Sterimol/L: 12.0914 
 
 Surface and Volume Properties
  Accessible surface: 522.514  Positive charged surface: 269.622  Negative charged surface: 252.892  Volume: 292.125
  Hydrophobic surface: 417.809  Hydrophilic surface: 104.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03029117
PUBCHEM-ZINC03634812