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PUBCHEM-ZINC06017961

 MMsINC code: MMs03493774
Type: Neutral
Formula: C18H21NO4
SMILES:   O(C)C1C=CC(CC1O)Cc1nccc2c1cc(O)c(OC)c2
InChI:   InChI=1/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-6,9-11,15,17,20-21H,7-8H2,1-2H3/t11-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.43401  SlogP: 2.44347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761456  Sterimol/B1: 2.29436  Sterimol/B2: 4.37215  Sterimol/B3: 5.21391
  Sterimol/B4: 5.89784  Sterimol/L: 17.1152 
 
 Surface and Volume Properties
  Accessible surface: 567.105  Positive charged surface: 431.674  Negative charged surface: 124.049  Volume: 304.125
  Hydrophobic surface: 437.349  Hydrophilic surface: 129.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.