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ACROSORGANICS-ZINC02560052

 MMsINC code: MMs00014308
Type: Neutral
Formula: C16H22N2O3
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)CO
InChI:   InChI=1/C16H22N2O3/c1-16(2,3)21-15(20)18-12(10-19)8-11-9-17-14-7-5-4-6-13(11)14/h4-7,9,12,17,19H,8,10H2,1-3H3,(H,18,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.73829  SlogP: 2.59597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197645  Sterimol/B1: 3.54804  Sterimol/B2: 4.34957  Sterimol/B3: 5.48288
  Sterimol/B4: 6.02521  Sterimol/L: 12.3042 
 
 Surface and Volume Properties
  Accessible surface: 543.402  Positive charged surface: 370.86  Negative charged surface: 170.044  Volume: 289.375
  Hydrophobic surface: 376.316  Hydrophilic surface: 167.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.