MMsINC Database Search


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MMsINC code: MMs00015141

Type: Ionized
Formula: C₁₁H₉NO₄-2

SMILES:

O=C([O-])C1(N)CCc2c1ccc(c2)C(=O)[O-]

InChI:

InChI=1/C11H11NO4/c12-11(10(15)16)4-3-6-5-7(9(13)14)1-2-8(6)11/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)/p-2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.887 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.92158	SlogP: -1.78833	Reactive groups: 0

Topological Properties
Globularity: 0.125995	Sterimol/B1: 2.79226	Sterimol/B2: 3.55284	Sterimol/B3: 3.76225
Sterimol/B4: 5.71925	Sterimol/L: 11.0928

Surface and Volume Properties
Accessible surface: 386.209	Positive charged surface: 180.067	Negative charged surface: 206.141	Volume: 191.125
Hydrophobic surface: 177.352	Hydrophilic surface: 208.857

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs00015140
ACROSORGANICS-ZINC03823569