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PUBCHEM-ZINC00577072

MMsINC code: MMs02708574

Type: Neutral
Formula: C17H17NO3
SMILES:   O(C)c1cccc(C(O)c2c3c([nH]c2C)cccc3)c1O
InChI:   InChI=1/C17H17NO3/c1-10-15(11-6-3-4-8-13(11)18-10)17(20)12-7-5-9-14(21-2)16(12)19/h3-9,17-20H,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.1432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -3.21552  SlogP: 3.36772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179111  Sterimol/B1: 2.0658  Sterimol/B2: 4.06204  Sterimol/B3: 4.20358
  Sterimol/B4: 8.19974  Sterimol/L: 13.448 
 
 Surface and Volume Properties
  Accessible surface: 494.509  Positive charged surface: 311.575  Negative charged surface: 179.198  Volume: 274.375
  Hydrophobic surface: 401.054  Hydrophilic surface: 93.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.