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MMsINC code: MMs03167808

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCCC(=O)NC(C(O)=O)C

InChI:

InChI=1/C14H18N2O5/c1-10(13(18)19)16-12(17)7-8-15-14(20)21-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,20)(H,16,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.3462 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -1.98537	SlogP: 1.1586	Reactive groups: 0

Topological Properties
Globularity: 0.0341297	Sterimol/B1: 2.27531	Sterimol/B2: 3.13542	Sterimol/B3: 3.99427
Sterimol/B4: 5.13601	Sterimol/L: 19.848

Surface and Volume Properties
Accessible surface: 579.376	Positive charged surface: 368.182	Negative charged surface: 211.194	Volume: 275.625
Hydrophobic surface: 353.514	Hydrophilic surface: 225.862

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03167809
PUBCHEM-ZINC04762819