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ASINEX-ZINC02669672

 MMsINC code: MMs00276082
Type: Neutral
Formula: C18H16ClNO3
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C(\C#N)/C(OC(CC)C)=O
InChI:   InChI=1/C18H16ClNO3/c1-3-12(2)22-18(21)14(11-20)10-16-8-9-17(23-16)13-4-6-15(19)7-5-13/h4-10,12H,3H2,1-2H3/b14-10+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.783 g/mol  logS: -6.39662  SlogP: 4.84868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427314  Sterimol/B1: 2.08057  Sterimol/B2: 3.64715  Sterimol/B3: 5.53012
  Sterimol/B4: 6.83726  Sterimol/L: 17.5843 
 
 Surface and Volume Properties
  Accessible surface: 589.845  Positive charged surface: 299.513  Negative charged surface: 290.332  Volume: 311.375
  Hydrophobic surface: 469.126  Hydrophilic surface: 120.719
 
 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.