MMsINC Database Search


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MMsINC code: MMs01563854

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O₆

SMILES:

Clc1cc(F)ccc1C(OC(C(=O)Nc1ccc([N+](=O)[O-])cc1OC)C)=O

InChI:

InChI=1/C17H14ClFN2O6/c1-9(27-17(23)12-5-3-10(19)7-13(12)18)16(22)20-14-6-4-11(21(24)25)8-15(14)26-2/h3-9H,1-2H3,(H,20,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.987 kcal/mol

Physical Properties
Molecular Weight: 396.758 g/mol	logS: -5.96013	SlogP: 3.5799	Reactive groups: 0

Topological Properties
Globularity: 0.0290621	Sterimol/B1: 2.48509	Sterimol/B2: 2.58784	Sterimol/B3: 4.61501
Sterimol/B4: 7.87725	Sterimol/L: 18.4613

Surface and Volume Properties
Accessible surface: 621.83	Positive charged surface: 306.015	Negative charged surface: 315.815	Volume: 323.375
Hydrophobic surface: 460.821	Hydrophilic surface: 161.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.