MMsINC Database Search


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MMsINC code: MMs00767732

Type: Ionized
Formula: C₁₈H₁₂NO₃-

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H13NO3/c20-16-3-1-2-13-9-11-15(19-17(13)16)10-6-12-4-7-14(8-5-12)18(21)22/h1-11,20H,(H,21,22)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5184 kcal/mol

Physical Properties
Molecular Weight: 290.298 g/mol	logS: -4.24152	SlogP: 2.4743	Reactive groups: 0

Topological Properties
Globularity: 0.0166119	Sterimol/B1: 2.76763	Sterimol/B2: 2.76821	Sterimol/B3: 3.99956
Sterimol/B4: 4.87896	Sterimol/L: 17.8245

Surface and Volume Properties
Accessible surface: 527.791	Positive charged surface: 249.544	Negative charged surface: 272.839	Volume: 276.875
Hydrophobic surface: 381.524	Hydrophilic surface: 146.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00767731
CHEMBRIDGE-ZINC04302827