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ASINEX-ZINC00781727

 MMsINC code: MMs00161508
Type: Ionized
Formula: C20H17N2O7-
SMILES:   O(C)c1cc(C(=O)[O-])c(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1OC
InChI:   InChI=1/C20H18N2O7/c1-28-15-9-13(20(26)27)14(10-16(15)29-2)21-17(23)7-8-22-18(24)11-5-3-4-6-12(11)19(22)25/h3-6,9-10H,7-8H2,1-2H3,(H,21,23)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.363 g/mol  logS: -4.14369  SlogP: 0.6921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352211  Sterimol/B1: 4.0516  Sterimol/B2: 4.05287  Sterimol/B3: 4.28664
  Sterimol/B4: 7.01093  Sterimol/L: 20.2618 
 
 Surface and Volume Properties
  Accessible surface: 655.596  Positive charged surface: 408.996  Negative charged surface: 246.6  Volume: 350.5
  Hydrophobic surface: 451.908  Hydrophilic surface: 203.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00161507
ASINEX-ZINC00781727