MMsINC Database Search


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MMsINC code: MMs00846769

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8498 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -2.29317	SlogP: 1.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0421899	Sterimol/B1: 3.34134	Sterimol/B2: 3.436	Sterimol/B3: 3.8986
Sterimol/B4: 4.85545	Sterimol/L: 18.202

Surface and Volume Properties
Accessible surface: 525.887	Positive charged surface: 341.128	Negative charged surface: 184.759	Volume: 265.25
Hydrophobic surface: 294.764	Hydrophilic surface: 231.123

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00846770
CHEMDIV-ZINC00256547