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PUBCHEM-ZINC06567399

 MMsINC code: MMs03801385
Type: Neutral
Formula: C11H8ClNO3
SMILES:   Clc1cc2c(NC(OC2C#CCO)=O)cc1
InChI:   InChI=1/C11H8ClNO3/c12-7-3-4-9-8(6-7)10(2-1-5-14)16-11(15)13-9/h3-4,6,10,14H,5H2,(H,13,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.642 g/mol  logS: -3.24618  SlogP: 2.03441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150688  Sterimol/B1: 2.43497  Sterimol/B2: 4.55696  Sterimol/B3: 4.63634
  Sterimol/B4: 6.06429  Sterimol/L: 12.5368 
 
 Surface and Volume Properties
  Accessible surface: 431.996  Positive charged surface: 212.021  Negative charged surface: 219.975  Volume: 201.625
  Hydrophobic surface: 242.703  Hydrophilic surface: 189.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.