MMsINC Database Search


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MMsINC code: MMs02415591

Type: Ionized
Formula: C₁₆H₁₀NO₆-

SMILES:

O1c2cc(\C=C(/C(=O)[O-])\c3ccccc3)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C16H11NO6/c18-16(19)12(10-4-2-1-3-5-10)6-11-7-14-15(23-9-22-14)8-13(11)17(20)21/h1-8H,9H2,(H,18,19)/p-1/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1352 kcal/mol

Physical Properties
Molecular Weight: 312.257 g/mol	logS: -4.64337	SlogP: 1.614	Reactive groups: 0

Topological Properties
Globularity: 0.322359	Sterimol/B1: 2.46639	Sterimol/B2: 3.63865	Sterimol/B3: 4.99509
Sterimol/B4: 8.19131	Sterimol/L: 12.8204

Surface and Volume Properties
Accessible surface: 493.679	Positive charged surface: 244.731	Negative charged surface: 248.948	Volume: 265.375
Hydrophobic surface: 288.111	Hydrophilic surface: 205.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02415590
NCID-ZINC04914022