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ASINEX-ZINC00210666

 MMsINC code: MMs00093164
Type: Neutral
Formula: C14H13ClO3
SMILES:   ClC(C)(C)C1Oc2c(C1)cc1C=CC(Oc1c2)=O
InChI:   InChI=1/C14H13ClO3/c1-14(2,15)12-6-9-5-8-3-4-13(16)18-10(8)7-11(9)17-12/h3-5,7,12H,6H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.708 g/mol  logS: -4.42495  SlogP: 3.35957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598356  Sterimol/B1: 2.84527  Sterimol/B2: 2.95712  Sterimol/B3: 3.85576
  Sterimol/B4: 4.92933  Sterimol/L: 14.153 
 
 Surface and Volume Properties
  Accessible surface: 457.833  Positive charged surface: 241.404  Negative charged surface: 216.429  Volume: 237
  Hydrophobic surface: 296.728  Hydrophilic surface: 161.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.