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CHEMBRIDGE-ZINC00475804

MMsINC code: MMs00629095

Type: Neutral
Formula: C20H25NO3
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)NC(C)c1ccc(OC)cc1
InChI:   InChI=1/C20H25NO3/c1-14(2)13-24-19-11-7-17(8-12-19)20(22)21-15(3)16-5-9-18(23-4)10-6-16/h5-12,14-15H,13H2,1-4H3,(H,21,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.6955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -4.45763  SlogP: 4.3165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324775  Sterimol/B1: 2.9994  Sterimol/B2: 3.44336  Sterimol/B3: 3.90052
  Sterimol/B4: 7.8177  Sterimol/L: 18.041 
 
 Surface and Volume Properties
  Accessible surface: 636.842  Positive charged surface: 421.812  Negative charged surface: 215.03  Volume: 341.5
  Hydrophobic surface: 529.218  Hydrophilic surface: 107.624
 
 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.