MMsINC Database Search


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MMsINC code: MMs00829318

Type: Neutral
Formula: C₁₄H₁₆N₂O₆

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)C(=O)NCC(OC)=O)C

InChI:

InChI=1/C14H16N2O6/c1-21-11(17)7-15-13(19)9-3-5-10(6-4-9)14(20)16-8-12(18)22-2/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8383 kcal/mol

Physical Properties
Molecular Weight: 308.29 g/mol	logS: -2.49348	SlogP: -0.5078	Reactive groups: 1

Topological Properties
Globularity: 0.00711131	Sterimol/B1: 1.97925	Sterimol/B2: 2.37613	Sterimol/B3: 2.37623
Sterimol/B4: 7.85438	Sterimol/L: 19.6266

Surface and Volume Properties
Accessible surface: 575.94	Positive charged surface: 394.772	Negative charged surface: 181.168	Volume: 279.625
Hydrophobic surface: 388.19	Hydrophilic surface: 187.75

Pharmacophoric Properties
Hydrogen bond donors: 2	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.