MMsINC Database Search


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MMsINC code: MMs02498521

Type: Ionized
Formula: C₁₅H₈NO₆-

SMILES:

O1c2c(cccc2CC(=O)[O-])C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C15H9NO6/c17-12(18)7-8-3-1-4-9-13(19)10-5-2-6-11(16(20)21)15(10)22-14(8)9/h1-6H,7H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0125 kcal/mol

Physical Properties
Molecular Weight: 298.23 g/mol	logS: -5.08819	SlogP: 1.22387	Reactive groups: 0

Topological Properties
Globularity: 0.0460545	Sterimol/B1: 3.15548	Sterimol/B2: 3.17216	Sterimol/B3: 3.48648
Sterimol/B4: 7.01526	Sterimol/L: 12.3865

Surface and Volume Properties
Accessible surface: 457.961	Positive charged surface: 194.877	Negative charged surface: 263.084	Volume: 246.25
Hydrophobic surface: 274.397	Hydrophilic surface: 183.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02498520
NCID-ZINC05808487