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CHEMBRIDGE-ZINC02838784

 MMsINC code: MMs00723602
Type: Neutral
Formula: C12H15NO2
SMILES:   O(CC#CCNC)c1ccc(OC)cc1
InChI:   InChI=1/C12H15NO2/c1-13-9-3-4-10-15-12-7-5-11(14-2)6-8-12/h5-8,13H,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -2.18082  SlogP: 1.29681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194858  Sterimol/B1: 2.3095  Sterimol/B2: 3.44686  Sterimol/B3: 3.56971
  Sterimol/B4: 3.76854  Sterimol/L: 17.3478 
 
 Surface and Volume Properties
  Accessible surface: 480.422  Positive charged surface: 349.13  Negative charged surface: 131.293  Volume: 217
  Hydrophobic surface: 378.892  Hydrophilic surface: 101.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00723603
CHEMBRIDGE-ZINC02838784