MMsINC Database Search


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MMsINC code: MMs02251506

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7401 kcal/mol

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

Topological Properties
Globularity: 0.107823	Sterimol/B1: 2.44358	Sterimol/B2: 3.62732	Sterimol/B3: 5.0115
Sterimol/B4: 5.21807	Sterimol/L: 14.1953

Surface and Volume Properties
Accessible surface: 472.329	Positive charged surface: 249.573	Negative charged surface: 222.755	Volume: 240.375
Hydrophobic surface: 321.682	Hydrophilic surface: 150.647

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:

MMs02251505
NCID-ZINC01597671