MMsINC Database Search


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MMsINC code: MMs02209683

Type: Ionized
Formula: C₁₄H₉O₄-

SMILES:

O=C(\C=C(\O)/C(=O)[O-])c1c2c(ccc1)cccc2

InChI:

InChI=1/C14H10O4/c15-12(8-13(16)14(17)18)11-7-3-5-9-4-1-2-6-10(9)11/h1-8,16H,(H,17,18)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9766 kcal/mol

Physical Properties
Molecular Weight: 241.222 g/mol	logS: -4.00386	SlogP: 1.2143	Reactive groups: 1

Topological Properties
Globularity: 0.151002	Sterimol/B1: 3.5257	Sterimol/B2: 3.89275	Sterimol/B3: 4.27187
Sterimol/B4: 5.94063	Sterimol/L: 12.5624

Surface and Volume Properties
Accessible surface: 419.339	Positive charged surface: 189.088	Negative charged surface: 223.327	Volume: 219.25
Hydrophobic surface: 279.351	Hydrophilic surface: 139.988

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02209679
NANOSIN-ZINC04720840