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PUBCHEM-ZINC03703499

 MMsINC code: MMs03049928
Type: Neutral
Formula: C18H21NO4
SMILES:   O(CC)c1c(cccc1OC)C1NCCc2c1cc(O)c(O)c2
InChI:   InChI=1/C18H21NO4/c1-3-23-18-12(5-4-6-16(18)22-2)17-13-10-15(21)14(20)9-11(13)7-8-19-17/h4-6,9-10,17,19-21H,3,7-8H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -2.78122  SlogP: 2.83567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27038  Sterimol/B1: 2.22141  Sterimol/B2: 2.5287  Sterimol/B3: 6.56079
  Sterimol/B4: 7.20791  Sterimol/L: 13.9024 
 
 Surface and Volume Properties
  Accessible surface: 551.943  Positive charged surface: 406.328  Negative charged surface: 145.615  Volume: 302.875
  Hydrophobic surface: 400.004  Hydrophilic surface: 151.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03049929
PUBCHEM-ZINC03703499