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ACROSORGANICS-ZINC02516958

 MMsINC code: MMs00013888
Type: Neutral
Formula: C17H26N2O3
SMILES:   OCCN(CCO)C(=O)NC(C)(C)c1cc(ccc1)C(C)=C
InChI:   InChI=1/C17H26N2O3/c1-13(2)14-6-5-7-15(12-14)17(3,4)18-16(22)19(8-10-20)9-11-21/h5-7,12,20-21H,1,8-11H2,2-4H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.406 g/mol  logS: -2.94267  SlogP: 2.2625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176052  Sterimol/B1: 2.73701  Sterimol/B2: 3.17509  Sterimol/B3: 6.09928
  Sterimol/B4: 7.30518  Sterimol/L: 14.2566 
 
 Surface and Volume Properties
  Accessible surface: 574.307  Positive charged surface: 406.024  Negative charged surface: 168.283  Volume: 318.75
  Hydrophobic surface: 409.198  Hydrophilic surface: 165.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.