MMsINC Database Search


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MMsINC code: MMs00061472

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

Oc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H11NO3/c18-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(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)=61.4805 kcal/mol

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

Topological Properties
Globularity: 0.0168127	Sterimol/B1: 2.46378	Sterimol/B2: 3.0077	Sterimol/B3: 3.61348
Sterimol/B4: 6.38023	Sterimol/L: 14.8492

Surface and Volume Properties
Accessible surface: 473.673	Positive charged surface: 222.546	Negative charged surface: 240.492	Volume: 242.625
Hydrophobic surface: 324.64	Hydrophilic surface: 149.033

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:

MMs00061471
ASINEX-ZINC00035894