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PUBCHEM-ZINC05957978

 MMsINC code: MMs03460798
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C)c1cc(c2c(c3cc(OC)c(OC)cc3cc2)c1O)CCN(C)C
InChI:   InChI=1/C21H25NO4/c1-22(2)9-8-14-11-19(26-5)21(23)20-15(14)7-6-13-10-17(24-3)18(25-4)12-16(13)20/h6-7,10-12,23H,8-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.86275  SlogP: 3.82847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045811  Sterimol/B1: 2.4661  Sterimol/B2: 2.82885  Sterimol/B3: 4.13876
  Sterimol/B4: 9.88809  Sterimol/L: 15.8184 
 
 Surface and Volume Properties
  Accessible surface: 617.859  Positive charged surface: 502.325  Negative charged surface: 94.9554  Volume: 349.375
  Hydrophobic surface: 564.149  Hydrophilic surface: 53.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03460799
PUBCHEM-ZINC05957978