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PUBCHEM-ZINC03875420

 MMsINC code: MMs03083004
Type: Neutral
Formula: C19H21NO3
SMILES:   O1C2C34C(C(N(CC3)CC=C)Cc3c4c1c(O)cc3)C=CC2O
InChI:   InChI=1/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -2.1435  SlogP: 1.75427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227496  Sterimol/B1: 3.95339  Sterimol/B2: 4.31256  Sterimol/B3: 4.38967
  Sterimol/B4: 5.21917  Sterimol/L: 13.9263 
 
 Surface and Volume Properties
  Accessible surface: 500.108  Positive charged surface: 349.549  Negative charged surface: 150.559  Volume: 293.125
  Hydrophobic surface: 328.195  Hydrophilic surface: 171.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03083005
PUBCHEM-ZINC03875420