MMsINC Database Search


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MMsINC code: MMs03219798

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O1C(CN(c2ccc(cc2)C(=O)C)C1=O)CNC(=O)C

InChI:

InChI=1/C14H16N2O4/c1-9(17)11-3-5-12(6-4-11)16-8-13(20-14(16)19)7-15-10(2)18/h3-6,13H,7-8H2,1-2H3,(H,15,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7697 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.19884	SlogP: 1.3505	Reactive groups: 0

Topological Properties
Globularity: 0.0289788	Sterimol/B1: 2.99121	Sterimol/B2: 3.53613	Sterimol/B3: 3.84382
Sterimol/B4: 4.59103	Sterimol/L: 17.9631

Surface and Volume Properties
Accessible surface: 513.096	Positive charged surface: 307.138	Negative charged surface: 205.957	Volume: 257.375
Hydrophobic surface: 358.883	Hydrophilic surface: 154.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.