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KEYORGANICS-ZINC01397645

 MMsINC code: MMs02104241
Type: Neutral
Formula: C19H19ClO3
SMILES:   Clc1ccc(cc1)C(=O)CC(C(O)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H19ClO3/c1-12(2)13-3-5-14(6-4-13)17(19(22)23)11-18(21)15-7-9-16(20)10-8-15/h3-10,12,17H,11H2,1-2H3,(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.811 g/mol  logS: -5.51013  SlogP: 4.9046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575635  Sterimol/B1: 2.45745  Sterimol/B2: 4.60169  Sterimol/B3: 4.94936
  Sterimol/B4: 4.99401  Sterimol/L: 17.7566 
 
 Surface and Volume Properties
  Accessible surface: 584.671  Positive charged surface: 319.452  Negative charged surface: 265.219  Volume: 316
  Hydrophobic surface: 448.635  Hydrophilic surface: 136.036
 
 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


MMs02104242
KEYORGANICS-ZINC01397645