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CHEMDIV-ZINC04123167

 MMsINC code: MMs00928097
Type: Neutral
Formula: C19H23NO3
SMILES:   O(CC#C)c1cc2c(n(CCCC)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C19H23NO3/c1-5-8-11-20-14(4)18(19(21)22-7-3)16-13-15(23-12-6-2)9-10-17(16)20/h2,9-10,13H,5,7-8,11-12H2,1,3-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -4.60435  SlogP: 4.20493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10741  Sterimol/B1: 2.15671  Sterimol/B2: 3.16063  Sterimol/B3: 5.41864
  Sterimol/B4: 10.1652  Sterimol/L: 17.0059 
 
 Surface and Volume Properties
  Accessible surface: 632.123  Positive charged surface: 378.595  Negative charged surface: 248.876  Volume: 328.375
  Hydrophobic surface: 511.644  Hydrophilic surface: 120.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.