MMsINC Database Search


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MMsINC code: MMs02629530

Type: Neutral
Formula: C₂₀H₂₂FNO₃

SMILES:

Fc1ccc(cc1)CNC(CC(=O)c1ccc(cc1)C(C)C)C(O)=O

InChI:

InChI=1/C20H22FNO3/c1-13(2)15-5-7-16(8-6-15)19(23)11-18(20(24)25)22-12-14-3-9-17(21)10-4-14/h3-10,13,18,22H,11-12H2,1-2H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3439 kcal/mol

Physical Properties
Molecular Weight: 343.398 g/mol	logS: -4.90173	SlogP: 4.0313	Reactive groups: 0

Topological Properties
Globularity: 0.056718	Sterimol/B1: 2.08152	Sterimol/B2: 4.03201	Sterimol/B3: 4.90862
Sterimol/B4: 7.82311	Sterimol/L: 17.6421

Surface and Volume Properties
Accessible surface: 616.647	Positive charged surface: 369.85	Negative charged surface: 246.797	Volume: 335.375
Hydrophobic surface: 460.845	Hydrophilic surface: 155.802

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.