MMsINC Database Search


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MMsINC code: MMs01580769

Type: Neutral
Formula: C₂₀H₂₂FNO₃

SMILES:

Fc1ccc(cc1)C(OC(C(=O)NC(CCc1ccccc1)C)C)=O

InChI:

InChI=1/C20H22FNO3/c1-14(8-9-16-6-4-3-5-7-16)22-19(23)15(2)25-20(24)17-10-12-18(21)13-11-17/h3-7,10-15H,8-9H2,1-2H3,(H,22,23)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5105 kcal/mol

Physical Properties
Molecular Weight: 343.398 g/mol	logS: -4.91972	SlogP: 3.50847	Reactive groups: 0

Topological Properties
Globularity: 0.0761021	Sterimol/B1: 2.01644	Sterimol/B2: 3.9097	Sterimol/B3: 4.43517
Sterimol/B4: 7.45399	Sterimol/L: 19.72

Surface and Volume Properties
Accessible surface: 641.775	Positive charged surface: 362.74	Negative charged surface: 279.035	Volume: 337.625
Hydrophobic surface: 539.286	Hydrophilic surface: 102.489

Pharmacophoric Properties
Hydrogen bond donors: 1	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.