MMsINC Database Search


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MMsINC code: MMs02859345

Type: Neutral
Formula: C₁₄H₇ClF₃NO₅

SMILES:

Clc1cc(ccc1Oc1cc(C(O)=O)c([N+](=O)[O-])cc1)C(F)(F)F

InChI:

InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1402 kcal/mol

Physical Properties
Molecular Weight: 361.659 g/mol	logS: -5.71806	SlogP: 5.069	Reactive groups: 0

Topological Properties
Globularity: 0.116344	Sterimol/B1: 3.0627	Sterimol/B2: 3.74719	Sterimol/B3: 5.08046
Sterimol/B4: 5.37034	Sterimol/L: 14.7478

Surface and Volume Properties
Accessible surface: 517.012	Positive charged surface: 161.694	Negative charged surface: 355.318	Volume: 263
Hydrophobic surface: 259.794	Hydrophilic surface: 257.218

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02859346
PUBCHEM-ZINC02032367