MMsINC Database Search


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MMsINC code: MMs01482599

Type: Neutral
Formula: C₁₃H₁₄N₂O₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)NC(=O)NCC=C)=O

InChI:

InChI=1/C13H14N2O5/c1-2-6-14-13(19)15-11(17)8-20-12(18)9-4-3-5-10(16)7-9/h2-5,7,16H,1,6,8H2,(H2,14,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2609 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -2.30199	SlogP: 0.5608	Reactive groups: 0

Topological Properties
Globularity: 0.00964121	Sterimol/B1: 2.24092	Sterimol/B2: 3.28482	Sterimol/B3: 4.01595
Sterimol/B4: 4.28564	Sterimol/L: 19.5131

Surface and Volume Properties
Accessible surface: 543.375	Positive charged surface: 330.542	Negative charged surface: 212.833	Volume: 252
Hydrophobic surface: 283.577	Hydrophilic surface: 259.798

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: no related molecules available.