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MMsINC code: MMs02318286

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(O)=O

InChI:

InChI=1/C15H13NO5/c1-10-7-8-12(15(17)18)13(16(19)20)14(10)21-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3503 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.12326	SlogP: 3.44682	Reactive groups: 0

Topological Properties
Globularity: 0.0263766	Sterimol/B1: 2.3446	Sterimol/B2: 2.9653	Sterimol/B3: 3.08998
Sterimol/B4: 7.33641	Sterimol/L: 15.0991

Surface and Volume Properties
Accessible surface: 492.685	Positive charged surface: 247.418	Negative charged surface: 245.267	Volume: 257.5
Hydrophobic surface: 336.811	Hydrophilic surface: 155.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02318287
NCID-ZINC01685043