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PUBCHEM-ZINC00395753

 MMsINC code: MMs02673222
Type: Neutral
Formula: C18H19ClO4
SMILES:   Clc1cc(ccc1OC(C)C)COc1cc(ccc1)CC(O)=O
InChI:   InChI=1/C18H19ClO4/c1-12(2)23-17-7-6-14(9-16(17)19)11-22-15-5-3-4-13(8-15)10-18(20)21/h3-9,12H,10-11H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.799 g/mol  logS: -4.67312  SlogP: 4.59967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530617  Sterimol/B1: 2.21962  Sterimol/B2: 4.4216  Sterimol/B3: 5.02435
  Sterimol/B4: 6.33479  Sterimol/L: 17.6742 
 
 Surface and Volume Properties
  Accessible surface: 607.678  Positive charged surface: 348.325  Negative charged surface: 259.354  Volume: 314.875
  Hydrophobic surface: 460.863  Hydrophilic surface: 146.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02673223
PUBCHEM-ZINC00395753