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PUBCHEM-ZINC05924115

MMsINC code: MMs03445453

Type: Ionized
Formula: C₂₁H₁₅N₂O₆-

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4C(=O)[O-])C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H16N2O6/c1-2-21(28)13-7-15-17-11(8-23(15)18(24)12(13)9-29-20(21)27)16(19(25)26)10-5-3-4-6-14(10)22-17/h3-7,28H,2,8-9H2,1H3,(H,25,26)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.259 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.359 g/mol	logS: -4.64739	SlogP: 0.5559	Reactive groups: 0

Topological Properties
Globularity: 0.0374922	Sterimol/B1: 2.50543	Sterimol/B2: 3.10565	Sterimol/B3: 4.57735
Sterimol/B4: 7.50464	Sterimol/L: 16.2349

Surface and Volume Properties
Accessible surface: 583.22	Positive charged surface: 313.586	Negative charged surface: 264.477	Volume: 337.625
Hydrophobic surface: 338.269	Hydrophilic surface: 244.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03445452
PUBCHEM-ZINC05924115