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CHEMSTAR-ZINC03183854

 MMsINC code: MMs01085302
Type: Ionized
Formula: C21H18NO6-
SMILES:   O=C1N(c2ccccc2C(OCCCCC)=O)C(=O)c2c1cc(cc2)C(=O)[O-]
InChI:   InChI=1/C21H19NO6/c1-2-3-6-11-28-21(27)15-7-4-5-8-17(15)22-18(23)14-10-9-13(20(25)26)12-16(14)19(22)24/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,25,26)/p-1

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Potential Energy
Epot(MMFF94)=74.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.376 g/mol  logS: -5.92959  SlogP: 2.1977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537409  Sterimol/B1: 2.83075  Sterimol/B2: 4.07673  Sterimol/B3: 4.3721
  Sterimol/B4: 9.49289  Sterimol/L: 17.5949 
 
 Surface and Volume Properties
  Accessible surface: 638.94  Positive charged surface: 358.183  Negative charged surface: 280.757  Volume: 347.75
  Hydrophobic surface: 448.053  Hydrophilic surface: 190.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs01085301
CHEMSTAR-ZINC03183854