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PUBCHEM-ZINC04665016

 MMsINC code: MMs03149912
Type: Neutral
Formula: C16H20ClNO
SMILES:   ClC(CNC(C)C)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C16H20ClNO/c1-12(2)18-10-14(17)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,18H,10-11H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.795 g/mol  logS: -4.49978  SlogP: 4.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601555  Sterimol/B1: 3.1312  Sterimol/B2: 3.74871  Sterimol/B3: 4.13154
  Sterimol/B4: 6.62464  Sterimol/L: 14.9216 
 
 Surface and Volume Properties
  Accessible surface: 541.303  Positive charged surface: 312.489  Negative charged surface: 218.234  Volume: 282.5
  Hydrophobic surface: 427.346  Hydrophilic surface: 113.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03149913
PUBCHEM-ZINC04665016