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MMsINC code: MMs02936862

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O=C\1N(CCCC)C(=O)NC(=O)/C/1=C/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H16N2O5/c1-2-3-8-18-14(20)12(13(19)17-16(18)23)9-10-4-6-11(7-5-10)15(21)22/h4-7,9H,2-3,8H2,1H3,(H,21,22)(H,17,19,23)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8373 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.71871	SlogP: 1.6467	Reactive groups: 0

Topological Properties
Globularity: 0.0340528	Sterimol/B1: 2.43961	Sterimol/B2: 3.28085	Sterimol/B3: 4.09193
Sterimol/B4: 5.34563	Sterimol/L: 18.5468

Surface and Volume Properties
Accessible surface: 545.477	Positive charged surface: 341.587	Negative charged surface: 203.891	Volume: 283.375
Hydrophobic surface: 304.992	Hydrophilic surface: 240.485

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02936863
PUBCHEM-ZINC02847428