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CHEMBRIDGE-ZINC00361040

 MMsINC code: MMs00609904
Type: Neutral
Formula: C19H23NO3
SMILES:   O(CC)c1ccc(NC(=O)CCCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H23NO3/c1-3-23-18-13-9-16(10-14-18)20-19(21)6-4-5-15-7-11-17(22-2)12-8-15/h7-14H,3-6H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -4.24145  SlogP: 4.05527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281663  Sterimol/B1: 2.77178  Sterimol/B2: 3.74257  Sterimol/B3: 3.82931
  Sterimol/B4: 5.86847  Sterimol/L: 21.6419 
 
 Surface and Volume Properties
  Accessible surface: 631.434  Positive charged surface: 439.193  Negative charged surface: 192.241  Volume: 319.125
  Hydrophobic surface: 547.265  Hydrophilic surface: 84.169
 
 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: no related molecules available.