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MMsINC code: MMs01316170

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(c1ccc(OCC(=O)NCC(O)=O)cc1)c1ccccc1

InChI:

InChI=1/C16H15NO5/c18-15(17-10-16(19)20)11-21-12-6-8-14(9-7-12)22-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0528 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.38638	SlogP: 2.0585	Reactive groups: 0

Topological Properties
Globularity: 0.040456	Sterimol/B1: 2.17543	Sterimol/B2: 2.63075	Sterimol/B3: 4.3854
Sterimol/B4: 5.73267	Sterimol/L: 19.589

Surface and Volume Properties
Accessible surface: 561.385	Positive charged surface: 330.667	Negative charged surface: 230.718	Volume: 278.625
Hydrophobic surface: 392.871	Hydrophilic surface: 168.514

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

MMs01316171
ENAMINE-ZINC03226132