MMsINC Database Search


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MMsINC code: MMs00201595

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

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

InChI:

InChI=1/C11H9NO3/c1-15-10-6-8(11(13)14)7-4-2-3-5-9(7)12-10/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1686 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -2.56491	SlogP: 0.6069	Reactive groups: 0

Topological Properties
Globularity: 0.0188522	Sterimol/B1: 2.49649	Sterimol/B2: 2.53748	Sterimol/B3: 3.94588
Sterimol/B4: 6.41709	Sterimol/L: 11.8976

Surface and Volume Properties
Accessible surface: 384.14	Positive charged surface: 213.126	Negative charged surface: 165.731	Volume: 183.875
Hydrophobic surface: 272.839	Hydrophilic surface: 111.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00201594
ASINEX-ZINC00870610