MMsINC Database Search


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MMsINC code: MMs01515751

Type: Neutral
Formula: C₁₇H₁₂FNO₇

SMILES:

Fc1ccc(cc1)C(=O)COC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O

InChI:

InChI=1/C17H12FNO7/c1-25-16(21)11-6-12(8-14(7-11)19(23)24)17(22)26-9-15(20)10-2-4-13(18)5-3-10/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6029 kcal/mol

Physical Properties
Molecular Weight: 361.281 g/mol	logS: -5.3328	SlogP: 2.5602	Reactive groups: 0

Topological Properties
Globularity: 0.00338561	Sterimol/B1: 2.37441	Sterimol/B2: 2.37677	Sterimol/B3: 2.6951
Sterimol/B4: 7.38879	Sterimol/L: 20.0552

Surface and Volume Properties
Accessible surface: 603.024	Positive charged surface: 303.163	Negative charged surface: 299.861	Volume: 299.25
Hydrophobic surface: 406.18	Hydrophilic surface: 196.844

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.