MMsINC Database Search


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MMsINC code: MMs01484585

Type: Neutral
Formula: C₁₅H₁₁ClFNO₅

SMILES:

Clc1cc(C(OCc2cc(F)c(OC)cc2)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11ClFNO5/c1-22-14-5-2-9(6-12(14)17)8-23-15(19)11-7-10(16)3-4-13(11)18(20)21/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6213 kcal/mol

Physical Properties
Molecular Weight: 339.706 g/mol	logS: -5.40439	SlogP: 4.0193	Reactive groups: 0

Topological Properties
Globularity: 0.0631046	Sterimol/B1: 3.3224	Sterimol/B2: 4.11298	Sterimol/B3: 4.9303
Sterimol/B4: 5.56922	Sterimol/L: 16.0432

Surface and Volume Properties
Accessible surface: 551.497	Positive charged surface: 258.41	Negative charged surface: 293.087	Volume: 277.625
Hydrophobic surface: 441.15	Hydrophilic surface: 110.347

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.