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PUBCHEM-ZINC05793148

 MMsINC code: MMs03388382
Type: Neutral
Formula: C19H19ClO4
SMILES:   Clc1cc(ccc1OCc1cc(C)c(OCC=C)cc1)CC(O)=O
InChI:   InChI=1/C19H19ClO4/c1-3-8-23-17-6-5-15(9-13(17)2)12-24-18-7-4-14(10-16(18)20)11-19(21)22/h3-7,9-10H,1,8,11-12H2,2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.81 g/mol  logS: -4.6754  SlogP: 4.68569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370523  Sterimol/B1: 2.16039  Sterimol/B2: 3.47815  Sterimol/B3: 5.04171
  Sterimol/B4: 6.35878  Sterimol/L: 21.2536 
 
 Surface and Volume Properties
  Accessible surface: 637.045  Positive charged surface: 356.915  Negative charged surface: 280.13  Volume: 328.625
  Hydrophobic surface: 474.874  Hydrophilic surface: 162.171
 
 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


MMs03388383
PUBCHEM-ZINC05793148