MMsINC Database Search


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MMsINC code: MMs02010396

Type: Neutral
Formula: C₂₃H₂₄FNO₃

SMILES:

Fc1ccc(cc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H24FNO3/c1-4-28-23(27)22-20(16-7-11-19(12-8-16)25(2)3)13-17(14-21(22)26)15-5-9-18(24)10-6-15/h5-12,14,20,22H,4,13H2,1-3H3/t20-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4474 kcal/mol

Physical Properties
Molecular Weight: 381.447 g/mol	logS: -4.96759	SlogP: 4.211	Reactive groups: 1

Topological Properties
Globularity: 0.103463	Sterimol/B1: 2.09863	Sterimol/B2: 3.15424	Sterimol/B3: 4.28036
Sterimol/B4: 11.1431	Sterimol/L: 16.6619

Surface and Volume Properties
Accessible surface: 663.803	Positive charged surface: 446.735	Negative charged surface: 217.067	Volume: 372.75
Hydrophobic surface: 590.025	Hydrophilic surface: 73.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.