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CHEMBRIDGE-ZINC04040672

MMsINC code: MMs00760473

Type: Neutral
Formula: C₁₈H₁₆N₂O₆

SMILES:

OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccccc1)CC(O)=O

InChI:

InChI=1/C18H16N2O6/c21-15(22)10-14(18(25)26)20-17(24)12-8-4-5-9-13(12)19-16(23)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,23)(H,20,24)(H,21,22)(H,25,26)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3318 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.334 g/mol	logS: -3.3746	SlogP: 1.5966	Reactive groups: 0

Topological Properties
Globularity: 0.104257	Sterimol/B1: 2.67236	Sterimol/B2: 4.40477	Sterimol/B3: 4.59433
Sterimol/B4: 9.09767	Sterimol/L: 15.5746

Surface and Volume Properties
Accessible surface: 595.202	Positive charged surface: 326.915	Negative charged surface: 268.287	Volume: 314.625
Hydrophobic surface: 370.511	Hydrophilic surface: 224.691

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

MMs00760474
CHEMBRIDGE-ZINC04040672