MMsINC Database Search


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MMsINC code: MMs02213598

Type: Neutral
Formula: C₁₃H₇NO₄

SMILES:

O1c2c(cc([N+](=O)[O-])cc2)-c2c(cccc2)C1=O

InChI:

InChI=1/C13H7NO4/c15-13-10-4-2-1-3-9(10)11-7-8(14(16)17)5-6-12(11)18-13/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8196 kcal/mol

Physical Properties
Molecular Weight: 241.202 g/mol	logS: -5.48179	SlogP: 2.7944	Reactive groups: 0

Topological Properties
Globularity: 0.00700645	Sterimol/B1: 2.1872	Sterimol/B2: 2.5982	Sterimol/B3: 2.74238
Sterimol/B4: 6.61049	Sterimol/L: 13.0496

Surface and Volume Properties
Accessible surface: 410.479	Positive charged surface: 160.267	Negative charged surface: 239.52	Volume: 204.375
Hydrophobic surface: 267.375	Hydrophilic surface: 143.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.