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NCID-ZINC04983261

 MMsINC code: MMs02423646
Type: Neutral
Formula: C18H23NO5
SMILES:   O(C)C1C(O)C2C3N(CC=C3C1O)Cc1cc(OC)c(OC)cc12
InChI:   InChI=1/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/t14-,15+,16+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.384 g/mol  logS: -1.96617  SlogP: 0.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722553  Sterimol/B1: 3.39198  Sterimol/B2: 3.73326  Sterimol/B3: 4.92533
  Sterimol/B4: 7.0331  Sterimol/L: 15.2821 
 
 Surface and Volume Properties
  Accessible surface: 559.135  Positive charged surface: 474.711  Negative charged surface: 84.4237  Volume: 312.5
  Hydrophobic surface: 433.588  Hydrophilic surface: 125.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02423647
NCID-ZINC04983261