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NCID-ZINC05840829

 MMsINC code: MMs02505548
Type: Neutral
Formula: C20H23NO4
SMILES:   OC1C(N(C(C)c2ccccc2)C1=O)C(OCc1ccccc1)CO
InChI:   InChI=1/C20H23NO4/c1-14(16-10-6-3-7-11-16)21-18(19(23)20(21)24)17(12-22)25-13-15-8-4-2-5-9-15/h2-11,14,17-19,22-23H,12-13H2,1H3/t14-,17+,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.40653  SlogP: 2.2589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230996  Sterimol/B1: 2.28233  Sterimol/B2: 4.2345  Sterimol/B3: 6.52907
  Sterimol/B4: 7.98017  Sterimol/L: 13.5152 
 
 Surface and Volume Properties
  Accessible surface: 563.826  Positive charged surface: 330.4  Negative charged surface: 200.239  Volume: 334.625
  Hydrophobic surface: 419.96  Hydrophilic surface: 143.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.