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ANALYTICONDISCOVERY-ZINC03838508

 MMsINC code: MMs00025952
Type: Neutral
Formula: C18H22N2O6
SMILES:   O(C1C=C(CC(O)C1O)C(=O)NC(C(=O)N)C)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C18H22N2O6/c1-9(17(19)24)20-18(25)12-7-14(22)16(23)15(8-12)26-13-5-3-4-11(6-13)10(2)21/h3-6,8-9,14-16,22-23H,7H2,1-2H3,(H2,19,24)(H,20,25)/t9-,14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.382 g/mol  logS: -2.66696  SlogP: -0.3215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110133  Sterimol/B1: 2.62284  Sterimol/B2: 3.90179  Sterimol/B3: 5.86903
  Sterimol/B4: 7.75347  Sterimol/L: 16.2094 
 
 Surface and Volume Properties
  Accessible surface: 620.774  Positive charged surface: 383.031  Negative charged surface: 237.743  Volume: 330.125
  Hydrophobic surface: 328.648  Hydrophilic surface: 292.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.