MMsINC Database Search


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MMsINC code: MMs02217938

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

Oc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H11NO3/c18-15-8-4-2-6-11(15)14-9-12(16(19)20)10-5-1-3-7-13(10)17-14/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)=57.2222 kcal/mol

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

Topological Properties
Globularity: 0.00388052	Sterimol/B1: 2.20054	Sterimol/B2: 2.6865	Sterimol/B3: 3.62341
Sterimol/B4: 6.57153	Sterimol/L: 14.3149

Surface and Volume Properties
Accessible surface: 457.38	Positive charged surface: 201.686	Negative charged surface: 244.839	Volume: 243
Hydrophobic surface: 334.465	Hydrophilic surface: 122.915

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:

MMs02217937
NCID-ZINC00873904