MMsINC Database Search


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MMsINC code: MMs00846770

Type: Ionized
Formula: C₁₄H₁₃N₂O₆-

SMILES:

O=C1N(CCCC(=O)[O-])C(=O)Nc2c1ccc(c2)C(OC)=O

InChI:

InChI=1/C14H14N2O6/c1-22-13(20)8-4-5-9-10(7-8)15-14(21)16(12(9)19)6-2-3-11(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,21)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2889 kcal/mol

Physical Properties
Molecular Weight: 305.266 g/mol	logS: -2.55362	SlogP: -0.009	Reactive groups: 0

Topological Properties
Globularity: 0.0428221	Sterimol/B1: 3.51501	Sterimol/B2: 3.68789	Sterimol/B3: 3.80491
Sterimol/B4: 4.90269	Sterimol/L: 17.9608

Surface and Volume Properties
Accessible surface: 514.886	Positive charged surface: 310.045	Negative charged surface: 204.84	Volume: 264
Hydrophobic surface: 284.624	Hydrophilic surface: 230.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00846769
CHEMDIV-ZINC00256547