MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01725011

Type: Ionized
Formula: C₁₅H₁₂NO₃-

SMILES:

O=C(c1ccccc1)c1n2c(cc1)C(CC2)C(=O)[O-]

InChI:

InChI=1/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8019 kcal/mol

Physical Properties
Molecular Weight: 254.265 g/mol	logS: -2.61725	SlogP: 1.2227	Reactive groups: 0

Topological Properties
Globularity: 0.0620331	Sterimol/B1: 3.17019	Sterimol/B2: 3.36977	Sterimol/B3: 3.85723
Sterimol/B4: 4.31339	Sterimol/L: 14.555

Surface and Volume Properties
Accessible surface: 467.331	Positive charged surface: 249.112	Negative charged surface: 218.218	Volume: 240
Hydrophobic surface: 346.497	Hydrophilic surface: 120.834

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01725010
FDA-ZINC00011012