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PUBCHEM-ZINC01841980

 MMsINC code: MMs02822004
Type: Neutral
Formula: C18H19ClO3
SMILES:   Clc1ccc(cc1)Cc1ccc(OC(CC)(C(O)=O)C)cc1
InChI:   InChI=1/C18H19ClO3/c1-3-18(2,17(20)21)22-16-10-6-14(7-11-16)12-13-4-8-15(19)9-5-13/h4-11H,3,12H2,1-2H3,(H,20,21)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.8 g/mol  logS: -5.13796  SlogP: 4.56287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112479  Sterimol/B1: 3.22006  Sterimol/B2: 3.46666  Sterimol/B3: 4.53875
  Sterimol/B4: 4.89842  Sterimol/L: 16.4924 
 
 Surface and Volume Properties
  Accessible surface: 558.629  Positive charged surface: 303.61  Negative charged surface: 255.019  Volume: 303.125
  Hydrophobic surface: 453.017  Hydrophilic surface: 105.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02822005
PUBCHEM-ZINC01841980