MMsINC Database Search


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MMsINC code: MMs00431579

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1Nc2c(N(C(=O)CCC(O)=O)C(C1)C)cccc2

InChI:

InChI=1/C14H16N2O4/c1-9-8-12(17)15-10-4-2-3-5-11(10)16(9)13(18)6-7-14(19)20/h2-5,9H,6-8H2,1H3,(H,15,17)(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2555 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.80072	SlogP: 1.6151	Reactive groups: 0

Topological Properties
Globularity: 0.266127	Sterimol/B1: 2.09987	Sterimol/B2: 2.3142	Sterimol/B3: 6.38438
Sterimol/B4: 7.66599	Sterimol/L: 12.499

Surface and Volume Properties
Accessible surface: 483.034	Positive charged surface: 292.06	Negative charged surface: 190.974	Volume: 250.125
Hydrophobic surface: 274.953	Hydrophilic surface: 208.081

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00431580
ASINEX-ZINC05002252