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PUBCHEM-ZINC02008989

 MMsINC code: MMs02847981
Type: Neutral
Formula: C22H21NO3
SMILES:   Oc1ccccc1C1N(CC(O)c2c1ccc(O)c2)Cc1ccccc1
InChI:   InChI=1/C22H21NO3/c24-16-10-11-17-19(12-16)21(26)14-23(13-15-6-2-1-3-7-15)22(17)18-8-4-5-9-20(18)25/h1-12,21-22,24-26H,13-14H2/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.98809  SlogP: 4.1938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158052  Sterimol/B1: 3.25303  Sterimol/B2: 4.61289  Sterimol/B3: 4.74082
  Sterimol/B4: 7.15445  Sterimol/L: 14.4981 
 
 Surface and Volume Properties
  Accessible surface: 573.59  Positive charged surface: 347.569  Negative charged surface: 226.021  Volume: 337.75
  Hydrophobic surface: 440.687  Hydrophilic surface: 132.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02847982
PUBCHEM-ZINC02008989