MMsINC Database Search


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MMsINC code: MMs03000022

Type: Ionized
Formula: C₁₅H₁₂NO₆-

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C15H13NO6/c1-21-12-8-7-11(15(17)18)13(16(19)20)14(12)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9792 kcal/mol

Physical Properties
Molecular Weight: 302.262 g/mol	logS: -4.27362	SlogP: 1.8123	Reactive groups: 0

Topological Properties
Globularity: 0.0346049	Sterimol/B1: 2.28702	Sterimol/B2: 3.01662	Sterimol/B3: 3.45298
Sterimol/B4: 8.99414	Sterimol/L: 14.7128

Surface and Volume Properties
Accessible surface: 513.066	Positive charged surface: 260.042	Negative charged surface: 253.024	Volume: 264.625
Hydrophobic surface: 360.956	Hydrophilic surface: 152.11

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:

MMs03000021
PUBCHEM-ZINC03136390