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MMsINC code: MMs00567308

Type: Tautomer
Formula: C₂₁H₂₁FN₂O₅

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCNCCO)C(=O)C=1O)c1cc(O)ccc1

InChI:

InChI=1/C21H21FN2O5/c22-15-6-4-13(5-7-15)19(27)17-18(14-2-1-3-16(26)12-14)24(21(29)20(17)28)10-8-23-9-11-25/h1-7,12,18,23,25-26,28H,8-11H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.976 kcal/mol

Physical Properties
Molecular Weight: 400.406 g/mol	logS: -3.36003	SlogP: 1.787	Reactive groups: 1

Topological Properties
Globularity: 0.250765	Sterimol/B1: 2.56725	Sterimol/B2: 5.2933	Sterimol/B3: 5.82124
Sterimol/B4: 9.75332	Sterimol/L: 15.9992

Surface and Volume Properties
Accessible surface: 663.486	Positive charged surface: 408.32	Negative charged surface: 255.166	Volume: 361
Hydrophobic surface: 437.539	Hydrophilic surface: 225.947

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00567307
CHEMBLOCK-ZINC04632223