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PUBCHEM-ZINC06482873

 MMsINC code: MMs03759251
Type: Neutral
Formula: C15H14ClNO3
SMILES:   Clc1cc2c(NC(OC2(C#CCOC)C2CC2)=O)cc1
InChI:   InChI=1/C15H14ClNO3/c1-19-8-2-7-15(10-3-4-10)12-9-11(16)5-6-13(12)17-14(18)20-15/h5-6,9-10H,3-4,8H2,1H3,(H,17,18)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.734 g/mol  logS: -4.22007  SlogP: 3.46871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151578  Sterimol/B1: 3.32203  Sterimol/B2: 5.13052  Sterimol/B3: 5.37552
  Sterimol/B4: 5.84607  Sterimol/L: 14.0025 
 
 Surface and Volume Properties
  Accessible surface: 519.864  Positive charged surface: 302.303  Negative charged surface: 217.561  Volume: 265.625
  Hydrophobic surface: 372.117  Hydrophilic surface: 147.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.