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PUBCHEM-ZINC06378779

 MMsINC code: MMs03692087
Type: Neutral
Formula: C20H23NO5
SMILES:   O1c2c(CC3N(CC(O)c4c3c1c(OC)cc4)C)ccc(OC)c2OC
InChI:   InChI=1/C20H23NO5/c1-21-10-14(22)12-6-8-15(23-2)19-17(12)13(21)9-11-5-7-16(24-3)20(25-4)18(11)26-19/h5-8,13-14,22H,9-10H2,1-4H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.29391  SlogP: 3.27167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991127  Sterimol/B1: 2.14492  Sterimol/B2: 2.51192  Sterimol/B3: 5.28059
  Sterimol/B4: 9.53233  Sterimol/L: 14.7688 
 
 Surface and Volume Properties
  Accessible surface: 566.147  Positive charged surface: 466.927  Negative charged surface: 99.2195  Volume: 333.875
  Hydrophobic surface: 506.094  Hydrophilic surface: 60.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03692088
PUBCHEM-ZINC06378779