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PUBCHEM-ZINC00574336

 MMsINC code: MMs02707781
Type: Neutral
Formula: C19H25NO3
SMILES:   O(C)c1cccc(OC)c1\C=C\C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C19H25NO3/c1-22-17-9-6-10-18(23-2)16(17)11-12-19(21)20-14-13-15-7-4-3-5-8-15/h6-7,9-12H,3-5,8,13-14H2,1-2H3,(H,20,21)/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -4.10494  SlogP: 3.7237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304081  Sterimol/B1: 2.48232  Sterimol/B2: 3.15735  Sterimol/B3: 3.51095
  Sterimol/B4: 9.11686  Sterimol/L: 18.7998 
 
 Surface and Volume Properties
  Accessible surface: 630.738  Positive charged surface: 487.727  Negative charged surface: 143.011  Volume: 326.25
  Hydrophobic surface: 560.321  Hydrophilic surface: 70.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.