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ENAMINE-ZINC02113945

 MMsINC code: MMs01248047
Type: Tautomer
Formula: C17H21NO3
SMILES:   O1c2c(ccc(OC)c2)C(=CC1=O)CN1CCCCC1C
InChI:   InChI=1/C17H21NO3/c1-12-5-3-4-8-18(12)11-13-9-17(19)21-16-10-14(20-2)6-7-15(13)16/h6-7,9-10,12H,3-5,8,11H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.359 g/mol  logS: -3.81022  SlogP: 2.872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11603  Sterimol/B1: 2.31503  Sterimol/B2: 4.97569  Sterimol/B3: 5.24049
  Sterimol/B4: 5.67069  Sterimol/L: 14.0364 
 
 Surface and Volume Properties
  Accessible surface: 515.228  Positive charged surface: 364.866  Negative charged surface: 150.362  Volume: 283.625
  Hydrophobic surface: 414.051  Hydrophilic surface: 101.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01248046
ENAMINE-ZINC02113945