MMsINC Database Search


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MMsINC code: MMs01995400

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

OC(=O)C(N(C)C)CC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C14H18N2O4/c1-9(17)10-5-4-6-11(7-10)15-13(18)8-12(14(19)20)16(2)3/h4-7,12H,8H2,1-3H3,(H,15,18)(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4295 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -1.67489	SlogP: 1.2326	Reactive groups: 0

Topological Properties
Globularity: 0.110667	Sterimol/B1: 2.56752	Sterimol/B2: 3.84657	Sterimol/B3: 4.04316
Sterimol/B4: 6.97239	Sterimol/L: 13.5024

Surface and Volume Properties
Accessible surface: 515.165	Positive charged surface: 349.154	Negative charged surface: 166.011	Volume: 264.125
Hydrophobic surface: 365.092	Hydrophilic surface: 150.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.