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NANOSIN-ZINC04257587

 MMsINC code: MMs02205451
Type: Neutral
Formula: C17H18N2O6
SMILES:   O1C(COC(=O)c2ccccc2)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(20)13(25-14)9-24-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12-,13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -2.67152  SlogP: 0.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492554  Sterimol/B1: 2.49476  Sterimol/B2: 2.55597  Sterimol/B3: 4.64575
  Sterimol/B4: 9.08591  Sterimol/L: 15.8496 
 
 Surface and Volume Properties
  Accessible surface: 570.376  Positive charged surface: 340.876  Negative charged surface: 229.5  Volume: 308
  Hydrophobic surface: 366.1  Hydrophilic surface: 204.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.