MMsINC Database Search


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MMsINC code: MMs02335324

Type: Neutral
Formula: C₁₄H₉NO₆

SMILES:

Oc1ccc(cc1[N+](=O)[O-])C(=O)c1ccccc1C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0953 kcal/mol

Physical Properties
Molecular Weight: 287.227 g/mol	logS: -3.85537	SlogP: 2.2296	Reactive groups: 0

Topological Properties
Globularity: 0.146925	Sterimol/B1: 2.71571	Sterimol/B2: 3.15562	Sterimol/B3: 4.54457
Sterimol/B4: 6.38457	Sterimol/L: 14.0661

Surface and Volume Properties
Accessible surface: 467.25	Positive charged surface: 218.628	Negative charged surface: 248.623	Volume: 238.5
Hydrophobic surface: 240.726	Hydrophilic surface: 226.524

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02335325
NCID-ZINC01706916