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MMsINC code: MMs02858102

Type: Neutral
Formula: C₁₇H₁₄N₂O₅

SMILES:

OC(=O)/C(/NC(=O)c1ccccc1)=C(\C)/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H14N2O5/c1-11(12-7-9-14(10-8-12)19(23)24)15(17(21)22)18-16(20)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,20)(H,21,22)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.937 kcal/mol

Physical Properties
Molecular Weight: 326.308 g/mol	logS: -4.6733	SlogP: 2.8404	Reactive groups: 0

Topological Properties
Globularity: 0.0680778	Sterimol/B1: 2.09042	Sterimol/B2: 3.5584	Sterimol/B3: 3.80795
Sterimol/B4: 6.30086	Sterimol/L: 17.8309

Surface and Volume Properties
Accessible surface: 546.858	Positive charged surface: 267.75	Negative charged surface: 279.108	Volume: 292
Hydrophobic surface: 368.398	Hydrophilic surface: 178.46

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

MMs02858103
PUBCHEM-ZINC02028151