MMsINC Database Search


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MMsINC code: MMs00919150

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1N(CCCCC)C(=O)Nc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C14H16N2O4/c1-2-3-4-7-16-12(17)10-6-5-9(13(18)19)8-11(10)15-14(16)20/h5-6,8H,2-4,7H2,1H3,(H,15,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.70016 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -3.36073	SlogP: 2.5627	Reactive groups: 0

Topological Properties
Globularity: 0.04065	Sterimol/B1: 2.56348	Sterimol/B2: 3.5983	Sterimol/B3: 3.96346
Sterimol/B4: 4.83195	Sterimol/L: 17.4318

Surface and Volume Properties
Accessible surface: 503.869	Positive charged surface: 324.637	Negative charged surface: 179.232	Volume: 254.625
Hydrophobic surface: 293.858	Hydrophilic surface: 210.011

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00919151
CHEMDIV-ZINC03906545