MMsINC Database Search


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MMsINC code: MMs00048311

Type: Neutral
Formula: C₁₄H₁₀FNO₅

SMILES:

Fc1ccc(Oc2ccc(cc2[N+](=O)[O-])C(OC)=O)cc1

InChI:

InChI=1/C14H10FNO5/c1-20-14(17)9-2-7-13(12(8-9)16(18)19)21-11-5-3-10(15)4-6-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5934 kcal/mol

Physical Properties
Molecular Weight: 291.234 g/mol	logS: -4.63453	SlogP: 3.3128	Reactive groups: 0

Topological Properties
Globularity: 0.0686677	Sterimol/B1: 2.56961	Sterimol/B2: 3.62444	Sterimol/B3: 3.63251
Sterimol/B4: 7.92516	Sterimol/L: 14.4048

Surface and Volume Properties
Accessible surface: 495.068	Positive charged surface: 257.28	Negative charged surface: 237.788	Volume: 242.75
Hydrophobic surface: 373.583	Hydrophilic surface: 121.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.