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NCID-ZINC05053211

 MMsINC code: MMs02434502
Type: Neutral
Formula: C20H23NO5
SMILES:   O1c2c(OC1)cc1CCN3C4(C(c1c2)C(OC(=O)C)C(OC)=C4)CCC3
InChI:   InChI=1/C20H23NO5/c1-12(22)26-19-17(23-2)10-20-5-3-6-21(20)7-4-13-8-15-16(25-11-24-15)9-14(13)18(19)20/h8-10,18-19H,3-7,11H2,1-2H3/t18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.04031  SlogP: 2.36517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279482  Sterimol/B1: 2.25565  Sterimol/B2: 2.35238  Sterimol/B3: 6.02533
  Sterimol/B4: 9.19047  Sterimol/L: 14.3356 
 
 Surface and Volume Properties
  Accessible surface: 571.409  Positive charged surface: 427.506  Negative charged surface: 143.903  Volume: 333.875
  Hydrophobic surface: 473.603  Hydrophilic surface: 97.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02434503
NCID-ZINC05053211