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IBS-ZINC03882706

 MMsINC code: MMs01871882
Type: Ionized
Formula: C17H14NO6-
SMILES:   O1C2C=CC13C(C2C(=O)[O-])C(=O)N(C3)Cc1cc2OCOc2cc1
InChI:   InChI=1/C17H15NO6/c19-15-14-13(16(20)21)11-3-4-17(14,24-11)7-18(15)6-9-1-2-10-12(5-9)23-8-22-10/h1-5,11,13-14H,6-8H2,(H,20,21)/p-1/t11-,13+,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.3 g/mol  logS: -2.24435  SlogP: -0.2864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172504  Sterimol/B1: 2.51214  Sterimol/B2: 4.0549  Sterimol/B3: 4.99487
  Sterimol/B4: 5.30026  Sterimol/L: 14.3066 
 
 Surface and Volume Properties
  Accessible surface: 504.588  Positive charged surface: 310.085  Negative charged surface: 194.503  Volume: 281.5
  Hydrophobic surface: 295.507  Hydrophilic surface: 209.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs01871881
IBS-ZINC03882706