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PUBCHEM-ZINC00574350

MMsINC code: MMs02707788

Type: Neutral
Formula: C19H21NO3
SMILES:   O(C)c1cccc(OC)c1\C=C\C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C19H21NO3/c1-14(15-8-5-4-6-9-15)20-19(21)13-12-16-17(22-2)10-7-11-18(16)23-3/h4-14H,1-3H3,(H,20,21)/b13-12+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.2327  SlogP: 3.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880184  Sterimol/B1: 2.22322  Sterimol/B2: 5.27402  Sterimol/B3: 6.18718
  Sterimol/B4: 6.34099  Sterimol/L: 16.3208 
 
 Surface and Volume Properties
  Accessible surface: 608.066  Positive charged surface: 413.072  Negative charged surface: 194.995  Volume: 317.625
  Hydrophobic surface: 542.103  Hydrophilic surface: 65.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.