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NCID-ZINC05166451

 MMsINC code: MMs02445614
Type: Neutral
Formula: C18H21NO5
SMILES:   O(C(=O)C)C1C2C3N(CCC3=CC1O)Cc1cc(O)c(OC)cc12
InChI:   InChI=1/C18H21NO5/c1-9(20)24-18-14(22)5-10-3-4-19-8-11-6-13(21)15(23-2)7-12(11)16(18)17(10)19/h5-7,14,16-18,21-22H,3-4,8H2,1-2H3/t14-,16-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.368 g/mol  logS: -1.91119  SlogP: 1.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227212  Sterimol/B1: 2.14597  Sterimol/B2: 2.23533  Sterimol/B3: 6.30978
  Sterimol/B4: 8.76934  Sterimol/L: 12.9888 
 
 Surface and Volume Properties
  Accessible surface: 544.276  Positive charged surface: 403.091  Negative charged surface: 141.185  Volume: 307.625
  Hydrophobic surface: 396.67  Hydrophilic surface: 147.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02445615
NCID-ZINC05166451