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PUBCHEM-ZINC05997745

 MMsINC code: MMs03481765
Type: Neutral
Formula: C18H21NO5
SMILES:   O1c2c(OC1)cc1c(c2)C2(O)C3(N(CCC3)CC1)C=C(OC)C2O
InChI:   InChI=1/C18H21NO5/c1-22-15-9-17-4-2-5-19(17)6-3-11-7-13-14(24-10-23-13)8-12(11)18(17,21)16(15)20/h7-9,16,20-21H,2-6,10H2,1H3/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -2.28367  SlogP: 1.20987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154821  Sterimol/B1: 2.37329  Sterimol/B2: 3.52118  Sterimol/B3: 4.35852
  Sterimol/B4: 7.34429  Sterimol/L: 14.1853 
 
 Surface and Volume Properties
  Accessible surface: 509.828  Positive charged surface: 404.231  Negative charged surface: 105.597  Volume: 297.375
  Hydrophobic surface: 379.138  Hydrophilic surface: 130.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03481766
PUBCHEM-ZINC05997745