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CHEMDIV-ZINC05178991

 MMsINC code: MMs00993951
Type: Neutral
Formula: C19H23NO4
SMILES:   O1c2c3C4(C1CC(OC(=O)C)C=C4)CN(CCc3ccc2OC)C
InChI:   InChI=1/C19H23NO4/c1-12(21)23-14-6-8-19-11-20(2)9-7-13-4-5-15(22-3)18(17(13)19)24-16(19)10-14/h4-6,8,14,16H,7,9-11H2,1-3H3/t14-,16+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -2.77235  SlogP: 2.07347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124302  Sterimol/B1: 2.92049  Sterimol/B2: 4.52941  Sterimol/B3: 5.66448
  Sterimol/B4: 7.52424  Sterimol/L: 14.2422 
 
 Surface and Volume Properties
  Accessible surface: 562.942  Positive charged surface: 430.798  Negative charged surface: 132.144  Volume: 317.25
  Hydrophobic surface: 489.264  Hydrophilic surface: 73.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00993952
CHEMDIV-ZINC05178991