MMsINC Database Search


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MMsINC code: MMs01580771

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)=65.3166 kcal/mol

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

Topological Properties
Globularity: 0.0504089	Sterimol/B1: 2.30448	Sterimol/B2: 2.48518	Sterimol/B3: 5.26782
Sterimol/B4: 7.07133	Sterimol/L: 20.3875

Surface and Volume Properties
Accessible surface: 637.366	Positive charged surface: 357.135	Negative charged surface: 280.231	Volume: 338.25
Hydrophobic surface: 534.478	Hydrophilic surface: 102.888

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.