MMsINC Database Search


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MMsINC code: MMs02283300

Type: Neutral
Formula: C₁₄H₉NO₆

SMILES:

O(C(=O)c1ccccc1C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H9NO6/c16-13(17)11-3-1-2-4-12(11)14(18)21-10-7-5-9(6-8-10)15(19)20/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4151 kcal/mol

Physical Properties
Molecular Weight: 287.227 g/mol	logS: -4.25857	SlogP: 2.5122	Reactive groups: 0

Topological Properties
Globularity: 0.0576101	Sterimol/B1: 3.11323	Sterimol/B2: 3.43489	Sterimol/B3: 3.53438
Sterimol/B4: 5.92272	Sterimol/L: 15.5613

Surface and Volume Properties
Accessible surface: 492.503	Positive charged surface: 222.923	Negative charged surface: 269.58	Volume: 238.25
Hydrophobic surface: 306.063	Hydrophilic surface: 186.44

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02283301
NCID-ZINC01641317