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CHEMBLOCK-ZINC00141810

 MMsINC code: MMs00501842
Type: Neutral
Formula: C16H20N2O3
SMILES:   OC(CNC(=O)c1cc2c3CCCCc3[nH]c2cc1)CO
InChI:   InChI=1/C16H20N2O3/c19-9-11(20)8-17-16(21)10-5-6-15-13(7-10)12-3-1-2-4-14(12)18-15/h5-7,11,18-20H,1-4,8-9H2,(H,17,21)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.50464  SlogP: 1.12964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196499  Sterimol/B1: 2.90837  Sterimol/B2: 3.2709  Sterimol/B3: 3.28115
  Sterimol/B4: 5.45721  Sterimol/L: 18.5824 
 
 Surface and Volume Properties
  Accessible surface: 545.503  Positive charged surface: 391.085  Negative charged surface: 148.608  Volume: 278.5
  Hydrophobic surface: 380.186  Hydrophilic surface: 165.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.