MMsINC Database Search


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MMsINC code: MMs02130262

Type: Neutral
Formula: C₁₄H₇ClF₃NO₄

SMILES:

Clc1cc(ccc1)C(Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)=O

InChI:

InChI=1/C14H7ClF3NO4/c15-10-3-1-2-8(6-10)13(20)23-12-5-4-9(14(16,17)18)7-11(12)19(21)22/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4205 kcal/mol

Physical Properties
Molecular Weight: 345.66 g/mol	logS: -6.08001	SlogP: 4.7977	Reactive groups: 0

Topological Properties
Globularity: 0.0826059	Sterimol/B1: 2.61473	Sterimol/B2: 3.88244	Sterimol/B3: 5.14834
Sterimol/B4: 5.98324	Sterimol/L: 15.2952

Surface and Volume Properties
Accessible surface: 510.791	Positive charged surface: 148.151	Negative charged surface: 362.641	Volume: 256.75
Hydrophobic surface: 316.071	Hydrophilic surface: 194.72

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.