MMsINC Database Search


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MMsINC code: MMs02289436

Type: Neutral
Formula: C₁₈H₁₂FNO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.084 kcal/mol

Physical Properties
Molecular Weight: 341.294 g/mol	logS: -4.6649	SlogP: 3.233	Reactive groups: 0

Topological Properties
Globularity: 0.00856641	Sterimol/B1: 2.42799	Sterimol/B2: 2.69879	Sterimol/B3: 4.84391
Sterimol/B4: 8.41772	Sterimol/L: 15.7581

Surface and Volume Properties
Accessible surface: 553.742	Positive charged surface: 311.419	Negative charged surface: 231.253	Volume: 291.125
Hydrophobic surface: 375.079	Hydrophilic surface: 178.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs02289437
NCID-ZINC01649437