MMsINC Database Search


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MMsINC code: MMs03077368

Type: Ionized
Formula: C₁₈H₁₂NO₆-

SMILES:

Oc1c(O)cc(cc1O)\C=C\c1nc2c(ccc(C(=O)[O-])c2O)cc1

InChI:

InChI=1/C18H13NO6/c20-13-7-9(8-14(21)17(13)23)1-4-11-5-2-10-3-6-12(18(24)25)16(22)15(10)19-11/h1-8,20-23H,(H,24,25)/p-1/b4-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8592 kcal/mol

Physical Properties
Molecular Weight: 338.295 g/mol	logS: -3.15567	SlogP: 1.5911	Reactive groups: 0

Topological Properties
Globularity: 0.00782468	Sterimol/B1: 2.22454	Sterimol/B2: 2.42925	Sterimol/B3: 2.78258
Sterimol/B4: 7.7333	Sterimol/L: 17.384

Surface and Volume Properties
Accessible surface: 546.955	Positive charged surface: 280.188	Negative charged surface: 261.86	Volume: 291.75
Hydrophobic surface: 292.36	Hydrophilic surface: 254.595

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs03077367
PUBCHEM-ZINC03828932