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NCID-ZINC01691209

 MMsINC code: MMs02323362
Type: Neutral
Formula: C17H15ClO3
SMILES:   Clc1cccc(C(=O)c2c(cc(cc2C)C)C)c1C(O)=O
InChI:   InChI=1/C17H15ClO3/c1-9-7-10(2)14(11(3)8-9)16(19)12-5-4-6-13(18)15(12)17(20)21/h4-8H,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.757 g/mol  logS: -5.58314  SlogP: 4.19446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227282  Sterimol/B1: 4.3587  Sterimol/B2: 4.49894  Sterimol/B3: 4.60518
  Sterimol/B4: 4.78356  Sterimol/L: 14.732 
 
 Surface and Volume Properties
  Accessible surface: 509.109  Positive charged surface: 253.295  Negative charged surface: 255.813  Volume: 282.375
  Hydrophobic surface: 418.284  Hydrophilic surface: 90.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02323363
NCID-ZINC01691209