MMsINC Database Search


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MMsINC code: MMs00829490

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

Oc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H11NO3/c18-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)17-15/h1-9,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1493 kcal/mol

Physical Properties
Molecular Weight: 264.26 g/mol	logS: -4.2365	SlogP: 1.9709	Reactive groups: 0

Topological Properties
Globularity: 0.0256918	Sterimol/B1: 2.5074	Sterimol/B2: 3.25274	Sterimol/B3: 3.58814
Sterimol/B4: 6.69323	Sterimol/L: 14.2617

Surface and Volume Properties
Accessible surface: 470.866	Positive charged surface: 218.968	Negative charged surface: 242.317	Volume: 242.375
Hydrophobic surface: 324.62	Hydrophilic surface: 146.246

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:

MMs00829489
CHEMDIV-ZINC00035885