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PUBCHEM-ZINC04096689

 MMsINC code: MMs03090025
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C(=O)C)C1C=C2C3(C=C1OC)c1c(CC2N(CC3)C)ccc(OC)c1O
InChI:   InChI=1/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/t15-,17+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -2.96184  SlogP: 2.30077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261561  Sterimol/B1: 2.29847  Sterimol/B2: 6.23173  Sterimol/B3: 6.63196
  Sterimol/B4: 6.75862  Sterimol/L: 14.2524 
 
 Surface and Volume Properties
  Accessible surface: 594.31  Positive charged surface: 460.465  Negative charged surface: 133.845  Volume: 348
  Hydrophobic surface: 515.122  Hydrophilic surface: 79.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03090026
PUBCHEM-ZINC04096689