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MMsINC code: MMs00567171

Type: Neutral
Formula: C₂₁H₂₁FN₂O₅

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCNCCO)C(=O)C=1O)c1ccc(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5104 kcal/mol

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

Topological Properties
Globularity: 0.232231	Sterimol/B1: 3.06938	Sterimol/B2: 5.39564	Sterimol/B3: 7.29486
Sterimol/B4: 7.46131	Sterimol/L: 16.0077

Surface and Volume Properties
Accessible surface: 668.598	Positive charged surface: 414.125	Negative charged surface: 254.473	Volume: 365.375
Hydrophobic surface: 441.89	Hydrophilic surface: 226.708

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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