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PUBCHEM-ZINC04530876

 MMsINC code: MMs03129693
Type: Neutral
Formula: C14H20N2O4
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(N)C(N)C1OC
InChI:   InChI=1/C14H20N2O4/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-14H,7,15-16H2,1H3/t9-,10-,11-,12-,13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -1.37086  SlogP: 0.222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535986  Sterimol/B1: 2.53604  Sterimol/B2: 2.88435  Sterimol/B3: 3.73267
  Sterimol/B4: 6.37289  Sterimol/L: 15.8236 
 
 Surface and Volume Properties
  Accessible surface: 515.479  Positive charged surface: 383.194  Negative charged surface: 132.285  Volume: 264.125
  Hydrophobic surface: 394.683  Hydrophilic surface: 120.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03129694
PUBCHEM-ZINC04530876