MMsINC Database Search


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MMsINC code: MMs00077685

Type: Neutral
Formula: C₁₄H₁₁NO₆

SMILES:

o1cccc1C(Oc1ccc(cc1OC)\C=C\[N+](=O)[O-])=O

InChI:

InChI=1/C14H11NO6/c1-19-13-9-10(6-7-15(17)18)4-5-11(13)21-14(16)12-3-2-8-20-12/h2-9H,1H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3261 kcal/mol

Physical Properties
Molecular Weight: 289.243 g/mol	logS: -4.30773	SlogP: 2.7548	Reactive groups: 1

Topological Properties
Globularity: 0.0377729	Sterimol/B1: 2.27168	Sterimol/B2: 2.94378	Sterimol/B3: 3.79245
Sterimol/B4: 7.20817	Sterimol/L: 17.161

Surface and Volume Properties
Accessible surface: 525.406	Positive charged surface: 264.543	Negative charged surface: 260.863	Volume: 250
Hydrophobic surface: 383.004	Hydrophilic surface: 142.402

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.