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ENAMINE-ZINC05785882

 MMsINC code: MMs01638359
Type: Neutral
Formula: C16H20N2O4
SMILES:   O=C1NC(C(C(OCCOC)=O)=C(N1)C)c1cc(ccc1)C
InChI:   InChI=1/C16H20N2O4/c1-10-5-4-6-12(9-10)14-13(11(2)17-16(20)18-14)15(19)22-8-7-21-3/h4-6,9,14H,7-8H2,1-3H3,(H2,17,18,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -3.13412  SlogP: 1.90802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150953  Sterimol/B1: 3.30557  Sterimol/B2: 3.35499  Sterimol/B3: 4.02928
  Sterimol/B4: 6.61483  Sterimol/L: 13.0924 
 
 Surface and Volume Properties
  Accessible surface: 509.405  Positive charged surface: 354.197  Negative charged surface: 155.207  Volume: 288
  Hydrophobic surface: 387.253  Hydrophilic surface: 122.152
 
 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.