MMsINC Database Search


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MMsINC code: MMs00780363

Type: Neutral
Formula: C₁₉H₁₁ClFNO₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])-c1oc(cc1)\C=C\C(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H11ClFNO4/c20-16-8-3-13(11-17(16)22(24)25)19-10-7-15(26-19)6-9-18(23)12-1-4-14(21)5-2-12/h1-11H/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6631 kcal/mol

Physical Properties
Molecular Weight: 371.751 g/mol	logS: -7.92976	SlogP: 5.5434	Reactive groups: 1

Topological Properties
Globularity: 2.80069e-07	Sterimol/B1: 2.09838	Sterimol/B2: 2.10093	Sterimol/B3: 5.53811
Sterimol/B4: 6.31839	Sterimol/L: 17.6203

Surface and Volume Properties
Accessible surface: 596.519	Positive charged surface: 224.294	Negative charged surface: 372.225	Volume: 314.25
Hydrophobic surface: 487.304	Hydrophilic surface: 109.215

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.