MMsINC Database Search


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MMsINC code: MMs00495152

Type: Neutral
Formula: C₁₃H₇ClF₃NO₄

SMILES:

Clc1cc(ccc1Oc1cc(O)ccc1[N+](=O)[O-])C(F)(F)F

InChI:

InChI=1/C13H7ClF3NO4/c14-9-5-7(13(15,16)17)1-4-11(9)22-12-6-8(19)2-3-10(12)18(20)21/h1-6,19H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3945 kcal/mol

Physical Properties
Molecular Weight: 333.649 g/mol	logS: -5.38671	SlogP: 5.0764	Reactive groups: 0

Topological Properties
Globularity: 0.104003	Sterimol/B1: 2.5185	Sterimol/B2: 4.593	Sterimol/B3: 5.28199
Sterimol/B4: 5.82809	Sterimol/L: 13.3876

Surface and Volume Properties
Accessible surface: 486.608	Positive charged surface: 155.652	Negative charged surface: 330.956	Volume: 245.625
Hydrophobic surface: 256.051	Hydrophilic surface: 230.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.