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CHEMBLOCK-ZINC00141808

 MMsINC code: MMs00501841
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4498 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: 0.0190573  Sterimol/B1: 2.75741  Sterimol/B2: 3.2704  Sterimol/B3: 3.29033
  Sterimol/B4: 5.45694  Sterimol/L: 18.5905 
 
 Surface and Volume Properties
  Accessible surface: 545.56  Positive charged surface: 390.596  Negative charged surface: 149.153  Volume: 276.875
  Hydrophobic surface: 380.3  Hydrophilic surface: 165.26
 
 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.