MMsINC Database Search


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MMsINC code: MMs02350659

Type: Ionized
Formula: C₁₀H₆NO₃-

SMILES:

Oc1c2c(ccc1)c(ncc2)C(=O)[O-]

InChI:

InChI=1/C10H7NO3/c12-8-3-1-2-7-6(8)4-5-11-9(7)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)=67.3399 kcal/mol

Physical Properties
Molecular Weight: 188.162 g/mol	logS: -2.02544	SlogP: 0.3039	Reactive groups: 0

Topological Properties
Globularity: 0.0263915	Sterimol/B1: 2.53862	Sterimol/B2: 2.74359	Sterimol/B3: 2.85704
Sterimol/B4: 6.93163	Sterimol/L: 10.3187

Surface and Volume Properties
Accessible surface: 350.568	Positive charged surface: 167.712	Negative charged surface: 172.041	Volume: 163.75
Hydrophobic surface: 207.648	Hydrophilic surface: 142.92

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:

MMs02350658
NCID-ZINC01727017