MMsINC Database Search


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MMsINC code: MMs00844792

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

Oc1cnc2c(cccc2)c1C(=O)[O-]

InChI:

InChI=1/C10H7NO3/c12-8-5-11-7-4-2-1-3-6(7)9(8)10(13)14/h1-5,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0345 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -1.84132	SlogP: 0.3039	Reactive groups: 0

Topological Properties
Globularity: 1.39242e-08	Sterimol/B1: 2.09725	Sterimol/B2: 2.09775	Sterimol/B3: 3.52457
Sterimol/B4: 5.50409	Sterimol/L: 10.6992

Surface and Volume Properties
Accessible surface: 341.52	Positive charged surface: 170.291	Negative charged surface: 166.039	Volume: 162.125
Hydrophobic surface: 213.315	Hydrophilic surface: 128.205

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

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Parent related molecule:

MMs00844791
CHEMDIV-ZINC00231957