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PUBCHEM-ZINC06365236

MMsINC code: MMs03689237

Type: Ionized
Formula: C₂₄H₂₇FNO₄-

SMILES:

Fc1ccc(cc1)-c1c2c(n(C(C)C)c1CCC(O)CC(O)CC(=O)[O-])cccc2

InChI:

InChI=1/C24H28FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-10,15,18-19,27-28H,11-14H2,1-2H3,(H,29,30)/p-1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8372 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.481 g/mol	logS: -5.26919	SlogP: 3.30827	Reactive groups: 0

Topological Properties
Globularity: 0.0915785	Sterimol/B1: 2.37238	Sterimol/B2: 2.6233	Sterimol/B3: 5.09631
Sterimol/B4: 11.042	Sterimol/L: 18.06

Surface and Volume Properties
Accessible surface: 683.213	Positive charged surface: 389.912	Negative charged surface: 288.677	Volume: 400.75
Hydrophobic surface: 502.119	Hydrophilic surface: 181.094

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03689236
PUBCHEM-ZINC06365236