MMsINC Database Search


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MMsINC code: MMs02492298

Type: Ionized
Formula: C₁₅H₁₀NO₄-

SMILES:

O1C(c2c(cccc2)C1=O)Cc1ncccc1C(=O)[O-]

InChI:

InChI=1/C15H11NO4/c17-14(18)11-6-3-7-16-12(11)8-13-9-4-1-2-5-10(9)15(19)20-13/h1-7,13H,8H2,(H,17,18)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8146 kcal/mol

Physical Properties
Molecular Weight: 268.248 g/mol	logS: -2.84301	SlogP: 0.99477	Reactive groups: 0

Topological Properties
Globularity: 0.0335675	Sterimol/B1: 2.87528	Sterimol/B2: 3.01162	Sterimol/B3: 3.53983
Sterimol/B4: 6.57875	Sterimol/L: 14.2587

Surface and Volume Properties
Accessible surface: 460.026	Positive charged surface: 244.539	Negative charged surface: 215.487	Volume: 239.875
Hydrophobic surface: 320.481	Hydrophilic surface: 139.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02492297
NCID-ZINC05733839