MMsINC Database Search


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MMsINC code: MMs00043371

Type: Neutral
Formula: C₁₅H₁₂FNO₄

SMILES:

Fc1ccc(cc1)COc1ccc(cc1[N+](=O)[O-])C(=O)C

InChI:

InChI=1/C15H12FNO4/c1-10(18)12-4-7-15(14(8-12)17(19)20)21-9-11-2-5-13(16)6-3-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9475 kcal/mol

Physical Properties
Molecular Weight: 289.262 g/mol	logS: -4.60064	SlogP: 3.7819	Reactive groups: 0

Topological Properties
Globularity: 0.0558078	Sterimol/B1: 2.20877	Sterimol/B2: 3.61892	Sterimol/B3: 3.61939
Sterimol/B4: 6.86683	Sterimol/L: 16.5766

Surface and Volume Properties
Accessible surface: 510.617	Positive charged surface: 240.248	Negative charged surface: 270.369	Volume: 251.375
Hydrophobic surface: 390.1	Hydrophilic surface: 120.517

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.