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PUBCHEM-ZINC06758674

 MMsINC code: MMs03853961
Type: Neutral
Formula: C18H24N2O5
SMILES:   O(CC)c1cc(ccc1O)C1NC(=O)NC(=C)C1C(OCC(C)C)=O
InChI:   InChI=1/C18H24N2O5/c1-5-24-14-8-12(6-7-13(14)21)16-15(11(4)19-18(23)20-16)17(22)25-9-10(2)3/h6-8,10,15-16,21H,4-5,9H2,1-3H3,(H2,19,20,23)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -2.99389  SlogP: 2.5694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.260003  Sterimol/B1: 3.29103  Sterimol/B2: 4.92232  Sterimol/B3: 5.87517
  Sterimol/B4: 7.34629  Sterimol/L: 13.0875 
 
 Surface and Volume Properties
  Accessible surface: 592.637  Positive charged surface: 398.389  Negative charged surface: 194.249  Volume: 334.125
  Hydrophobic surface: 344.633  Hydrophilic surface: 248.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.