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MMsINC code: MMs03070353

Type: Ionized
Formula: C₁₈H₁₂FNO₅-2

SMILES:

Fc1cc(ccc1OC)-c1[nH]c2c(cc(cc2)C(=O)[O-])c1CC(=O)[O-]

InChI:

InChI=1/C18H14FNO5/c1-25-15-5-3-9(7-13(15)19)17-12(8-16(21)22)11-6-10(18(23)24)2-4-14(11)20-17/h2-7,20H,8H2,1H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6225 kcal/mol

Physical Properties
Molecular Weight: 341.294 g/mol	logS: -4.93649	SlogP: 0.63847	Reactive groups: 0

Topological Properties
Globularity: 0.0654048	Sterimol/B1: 2.6611	Sterimol/B2: 4.04013	Sterimol/B3: 4.66516
Sterimol/B4: 5.7619	Sterimol/L: 17.7663

Surface and Volume Properties
Accessible surface: 552.374	Positive charged surface: 275.919	Negative charged surface: 271.612	Volume: 296.375
Hydrophobic surface: 360.159	Hydrophilic surface: 192.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs03070352
PUBCHEM-ZINC03752628