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SPECS-ZINC04666661

 MMsINC code: MMs03942871
Type: Neutral
Formula: C13H19NO3
SMILES:   O(C)c1ccc(cc1)CC(=O)NC(CC)CO
InChI:   InChI=1/C13H19NO3/c1-3-11(9-15)14-13(16)8-10-4-6-12(17-2)7-5-10/h4-7,11,15H,3,8-9H2,1-2H3,(H,14,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.9693  SlogP: 1.12477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774291  Sterimol/B1: 2.50966  Sterimol/B2: 2.87311  Sterimol/B3: 4.23037
  Sterimol/B4: 5.82035  Sterimol/L: 15.6767 
 
 Surface and Volume Properties
  Accessible surface: 485.739  Positive charged surface: 372.637  Negative charged surface: 113.102  Volume: 243.25
  Hydrophobic surface: 382.521  Hydrophilic surface: 103.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.