MMsINC Database Search


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MMsINC code: MMs02364404

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1N(CNc2ccc(cc2)C(OCC)=O)C(=O)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0223 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -1.96235	SlogP: 1.3817	Reactive groups: 0

Topological Properties
Globularity: 0.058617	Sterimol/B1: 2.80772	Sterimol/B2: 3.16379	Sterimol/B3: 3.69866
Sterimol/B4: 6.48755	Sterimol/L: 15.9781

Surface and Volume Properties
Accessible surface: 514.87	Positive charged surface: 338.193	Negative charged surface: 176.676	Volume: 259.25
Hydrophobic surface: 352.791	Hydrophilic surface: 162.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.