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NCID-ZINC05664293

 MMsINC code: MMs02485037
Type: Neutral
Formula: C14H15N3O7
SMILES:   O1C(COC(=O)C)C(OC(=O)C)CC1N1C(=CC(=O)NC1=O)C#N
InChI:   InChI=1/C14H15N3O7/c1-7(18)22-6-11-10(23-8(2)19)4-13(24-11)17-9(5-15)3-12(20)16-14(17)21/h3,10-11,13H,4,6H2,1-2H3,(H,16,20,21)/t10-,11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.288 g/mol  logS: -2.18827  SlogP: -0.444516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116818  Sterimol/B1: 2.06048  Sterimol/B2: 3.73009  Sterimol/B3: 3.79553
  Sterimol/B4: 9.50406  Sterimol/L: 14.1637 
 
 Surface and Volume Properties
  Accessible surface: 552.479  Positive charged surface: 314.061  Negative charged surface: 238.418  Volume: 281.125
  Hydrophobic surface: 293.552  Hydrophilic surface: 258.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.