MMsINC Database Search


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MMsINC code: MMs02289437

Type: Ionized
Formula: C₁₈H₁₁FNO₅-

SMILES:

Fc1ccccc1-c1nc2c(cc3OCOc3c2)c(OCC(=O)[O-])c1

InChI:

InChI=1/C18H12FNO5/c19-12-4-2-1-3-10(12)13-6-15(23-8-18(21)22)11-5-16-17(25-9-24-16)7-14(11)20-13/h1-7H,8-9H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.176 kcal/mol

Physical Properties
Molecular Weight: 340.286 g/mol	logS: -4.92535	SlogP: 1.8983	Reactive groups: 0

Topological Properties
Globularity: 0.0422637	Sterimol/B1: 2.12344	Sterimol/B2: 3.99901	Sterimol/B3: 4.52771
Sterimol/B4: 7.37956	Sterimol/L: 15.3726

Surface and Volume Properties
Accessible surface: 556.463	Positive charged surface: 291.715	Negative charged surface: 255.725	Volume: 288
Hydrophobic surface: 386.705	Hydrophilic surface: 169.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02289436
NCID-ZINC01649437