MMsINC Database Search


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MMsINC code: MMs01611683

Type: Neutral
Formula: C₁₇H₁₄FNO₆

SMILES:

Fc1cc(ccc1OC)C(=O)COC(=O)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H14FNO6/c1-10-7-12(3-5-14(10)19(22)23)17(21)25-9-15(20)11-4-6-16(24-2)13(18)8-11/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.821 kcal/mol

Physical Properties
Molecular Weight: 347.298 g/mol	logS: -5.16192	SlogP: 3.09062	Reactive groups: 0

Topological Properties
Globularity: 0.00516527	Sterimol/B1: 2.39775	Sterimol/B2: 2.50533	Sterimol/B3: 2.84015
Sterimol/B4: 5.70407	Sterimol/L: 20.3015

Surface and Volume Properties
Accessible surface: 583.826	Positive charged surface: 306.667	Negative charged surface: 277.16	Volume: 298.375
Hydrophobic surface: 426.624	Hydrophilic surface: 157.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.