MMsINC Database Search


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MMsINC code: MMs02302751

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

OC(=O)\C(=C/c1ccccc1[N+](=O)[O-])\c1ccccc1

InChI:

InChI=1/C15H11NO4/c17-15(18)13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16(19)20/h1-10H,(H,17,18)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5315 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.42782	SlogP: 3.22	Reactive groups: 0

Topological Properties
Globularity: 0.193403	Sterimol/B1: 2.45362	Sterimol/B2: 3.28344	Sterimol/B3: 4.10562
Sterimol/B4: 7.80801	Sterimol/L: 11.0262

Surface and Volume Properties
Accessible surface: 455.099	Positive charged surface: 227.484	Negative charged surface: 227.615	Volume: 243.375
Hydrophobic surface: 297.368	Hydrophilic surface: 157.731

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

MMs02302754
NCID-ZINC01666555