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MDPI-ZINC01719369

MMsINC code: MMs02176065

Type: Neutral
Formula: C16H17NO4
SMILES:   O(C)c1ccc2c(CNCC2c2cc(O)c(O)cc2)c1O
InChI:   InChI=1/C16H17NO4/c1-21-15-5-3-10-11(7-17-8-12(10)16(15)20)9-2-4-13(18)14(19)6-9/h2-6,11,17-20H,7-8H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -1.91624  SlogP: 2.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115882  Sterimol/B1: 1.99003  Sterimol/B2: 3.65973  Sterimol/B3: 4.10813
  Sterimol/B4: 8.40513  Sterimol/L: 13.7016 
 
 Surface and Volume Properties
  Accessible surface: 507.621  Positive charged surface: 372.922  Negative charged surface: 134.699  Volume: 268.125
  Hydrophobic surface: 322.966  Hydrophilic surface: 184.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02176066
MDPI-ZINC01719369