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PUBCHEM-ZINC02948723

 MMsINC code: MMs02964892
Type: Neutral
Formula: C18H20N2O6
SMILES:   o1cccc1C(=O)N\C(=C\c1occc1)\C(=O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C18H20N2O6/c1-11(2)9-14(18(23)24)20-16(21)13(10-12-5-3-7-25-12)19-17(22)15-6-4-8-26-15/h3-8,10-11,14H,9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/b13-10-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=80.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -5.10125  SlogP: 2.259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113934  Sterimol/B1: 2.48503  Sterimol/B2: 4.22408  Sterimol/B3: 6.43982
  Sterimol/B4: 7.70193  Sterimol/L: 15.7206 
 
 Surface and Volume Properties
  Accessible surface: 628.078  Positive charged surface: 343.694  Negative charged surface: 284.384  Volume: 332.375
  Hydrophobic surface: 440.55  Hydrophilic surface: 187.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02964893
PUBCHEM-ZINC02948723