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PUBCHEM-ZINC06523434

 MMsINC code: MMs03781552
Type: Neutral
Formula: C15H18N2O4
SMILES:   O=C1NC(=O)N(C=C1C)C(OCCO)Cc1ccccc1
InChI:   InChI=1/C15H18N2O4/c1-11-10-17(15(20)16-14(11)19)13(21-8-7-18)9-12-5-3-2-4-6-12/h2-6,10,13,18H,7-9H2,1H3,(H,16,19,20)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -1.97421  SlogP: 1.01967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157343  Sterimol/B1: 2.44426  Sterimol/B2: 2.90394  Sterimol/B3: 5.05476
  Sterimol/B4: 7.75864  Sterimol/L: 14.3829 
 
 Surface and Volume Properties
  Accessible surface: 527.455  Positive charged surface: 346.229  Negative charged surface: 181.226  Volume: 276
  Hydrophobic surface: 382.205  Hydrophilic surface: 145.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.