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PUBCHEM-ZINC00001391

 MMsINC code: MMs02625379
Type: Neutral
Formula: C19H23NO3
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(OCC)cc3)C=CC2O
InChI:   InChI=1/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -2.38681  SlogP: 1.89117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187393  Sterimol/B1: 3.72731  Sterimol/B2: 3.79702  Sterimol/B3: 4.38904
  Sterimol/B4: 6.71551  Sterimol/L: 14.245 
 
 Surface and Volume Properties
  Accessible surface: 524.943  Positive charged surface: 400.768  Negative charged surface: 124.174  Volume: 300.25
  Hydrophobic surface: 405.802  Hydrophilic surface: 119.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02625380
PUBCHEM-ZINC00001391