MMsINC Database Search


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MMsINC code: MMs00102077

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

Oc1cc(N2Cc3c(C2)cccc3)ccc1C(=O)[O-]

InChI:

InChI=1/C15H13NO3/c17-14-7-12(5-6-13(14)15(18)19)16-8-10-3-1-2-4-11(10)9-16/h1-7,17H,8-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0396 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -3.07049	SlogP: 1.8087	Reactive groups: 0

Topological Properties
Globularity: 0.00827971	Sterimol/B1: 2.38815	Sterimol/B2: 2.38879	Sterimol/B3: 3.2372
Sterimol/B4: 4.72781	Sterimol/L: 15.2442

Surface and Volume Properties
Accessible surface: 462.914	Positive charged surface: 246.121	Negative charged surface: 216.793	Volume: 236.875
Hydrophobic surface: 338.872	Hydrophilic surface: 124.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00102076
ASINEX-ZINC00262045