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ENAMINE-ZINC02661428

 MMsINC code: MMs01282476
Type: Neutral
Formula: C13H20N2O3
SMILES:   O(CCC)c1cc(NC(=O)N)ccc1OCCC
InChI:   InChI=1/C13H20N2O3/c1-3-7-17-11-6-5-10(15-13(14)16)9-12(11)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H3,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -2.6929  SlogP: 2.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304818  Sterimol/B1: 2.47091  Sterimol/B2: 2.67344  Sterimol/B3: 6.26788
  Sterimol/B4: 7.41354  Sterimol/L: 14.0754 
 
 Surface and Volume Properties
  Accessible surface: 533.477  Positive charged surface: 393.068  Negative charged surface: 140.409  Volume: 253.5
  Hydrophobic surface: 350.865  Hydrophilic surface: 182.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.