MMsINC Database Search


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MMsINC code: MMs00495461

Type: Neutral
Formula: C₁₄H₈F₃NO₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])ccc1Oc1ccc(cc1)C=O

InChI:

InChI=1/C14H8F3NO4/c15-14(16,17)12-7-10(18(20)21)3-6-13(12)22-11-4-1-9(8-19)2-5-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1295 kcal/mol

Physical Properties
Molecular Weight: 311.215 g/mol	logS: -5.02048	SlogP: 4.5299	Reactive groups: 1

Topological Properties
Globularity: 0.0789402	Sterimol/B1: 2.3206	Sterimol/B2: 4.48863	Sterimol/B3: 4.68656
Sterimol/B4: 5.15683	Sterimol/L: 14.9307

Surface and Volume Properties
Accessible surface: 485.026	Positive charged surface: 182.832	Negative charged surface: 302.194	Volume: 242.25
Hydrophobic surface: 244.363	Hydrophilic surface: 240.663

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.