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PUBCHEM-ZINC03776428

 MMsINC code: MMs03075700
Type: Neutral
Formula: C18H20ClNO2
SMILES:   Clc1cc(ccc1)C(O)CNC1CCc2c(C1)cc(O)cc2
InChI:   InChI=1/C18H20ClNO2/c19-15-3-1-2-13(8-15)18(22)11-20-16-6-4-12-5-7-17(21)10-14(12)9-16/h1-3,5,7-8,10,16,18,20-22H,4,6,9,11H2/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.816 g/mol  logS: -3.51019  SlogP: 3.32154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068304  Sterimol/B1: 3.10846  Sterimol/B2: 3.31398  Sterimol/B3: 4.97797
  Sterimol/B4: 6.47669  Sterimol/L: 16.4786 
 
 Surface and Volume Properties
  Accessible surface: 572.294  Positive charged surface: 327.1  Negative charged surface: 245.195  Volume: 306.875
  Hydrophobic surface: 467.579  Hydrophilic surface: 104.715
 
 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


MMs03075701
PUBCHEM-ZINC03776428