MMsINC Database Search


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MMsINC code: MMs00790165

Type: Neutral
Formula: C₂₂H₂₃FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1cc(OC)ccc1

InChI:

InChI=1/C22H23FN2O4/c1-24(2)11-12-25-19(15-5-4-6-17(13-15)29-3)18(21(27)22(25)28)20(26)14-7-9-16(23)10-8-14/h4-10,13,19,27H,11-12H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.831 kcal/mol

Physical Properties
Molecular Weight: 398.434 g/mol	logS: -4.10585	SlogP: 3.0697	Reactive groups: 1

Topological Properties
Globularity: 0.187928	Sterimol/B1: 2.26411	Sterimol/B2: 5.18133	Sterimol/B3: 6.40176
Sterimol/B4: 7.90707	Sterimol/L: 15.9222

Surface and Volume Properties
Accessible surface: 645.874	Positive charged surface: 438.65	Negative charged surface: 207.224	Volume: 373.75
Hydrophobic surface: 525.717	Hydrophilic surface: 120.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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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