MMsINC Database Search


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MMsINC code: MMs02194700

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

OC(=O)CCC(=O)Nc1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C14H16N2O4/c1-9(17)16-7-6-10-8-11(2-3-12(10)16)15-13(18)4-5-14(19)20/h2-3,8H,4-7H2,1H3,(H,15,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5525 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.63398	SlogP: 1.39887	Reactive groups: 0

Topological Properties
Globularity: 0.020743	Sterimol/B1: 2.50666	Sterimol/B2: 3.20455	Sterimol/B3: 4.23882
Sterimol/B4: 4.29961	Sterimol/L: 17.8426

Surface and Volume Properties
Accessible surface: 510.325	Positive charged surface: 334.468	Negative charged surface: 175.857	Volume: 253.75
Hydrophobic surface: 334.13	Hydrophilic surface: 176.195

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

MMs02194701
NANOSIN-ZINC01504860