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MMsINC code: MMs03363003

Type: Neutral
Formula: C₁₆H₁₆N₂O₆

SMILES:

OC(=O)\C=C\C(=O)NCc1cc(ccc1)CNC(=O)\C=C\C(O)=O

InChI:

InChI=1/C16H16N2O6/c19-13(4-6-15(21)22)17-9-11-2-1-3-12(8-11)10-18-14(20)5-7-16(23)24/h1-8H,9-10H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/b6-4+,7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.92892 kcal/mol

Physical Properties
Molecular Weight: 332.312 g/mol	logS: -2.68046	SlogP: 0.7334	Reactive groups: 0

Topological Properties
Globularity: 0.0520319	Sterimol/B1: 2.12114	Sterimol/B2: 2.35705	Sterimol/B3: 4.83347
Sterimol/B4: 9.37319	Sterimol/L: 17.99

Surface and Volume Properties
Accessible surface: 625.025	Positive charged surface: 346.454	Negative charged surface: 278.571	Volume: 300
Hydrophobic surface: 308.017	Hydrophilic surface: 317.008

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03363004
PUBCHEM-ZINC05731007