MMsINC Database Search


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MMsINC code: MMs02328691

Type: Ionized
Formula: C₁₆H₁₀NO₃-

SMILES:

Oc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C16H11NO3/c18-14-8-4-7-11-12(16(19)20)9-13(17-15(11)14)10-5-2-1-3-6-10/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)=65.2121 kcal/mol

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

Topological Properties
Globularity: 0.0236707	Sterimol/B1: 2.65508	Sterimol/B2: 2.86314	Sterimol/B3: 4.48289
Sterimol/B4: 6.0496	Sterimol/L: 14.2963

Surface and Volume Properties
Accessible surface: 464.401	Positive charged surface: 214.238	Negative charged surface: 240.524	Volume: 244.125
Hydrophobic surface: 328.929	Hydrophilic surface: 135.472

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:

MMs02328690
NCID-ZINC01698361