MMsINC Database Search


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MMsINC code: MMs02639050

Type: Neutral
Formula: C₁₆H₂₀FNO₃

SMILES:

Fc1ccc(cc1)C(NC(=O)C1CCCCC1)CC(O)=O

InChI:

InChI=1/C16H20FNO3/c17-13-8-6-11(7-9-13)14(10-15(19)20)18-16(21)12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,18,21)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8056 kcal/mol

Physical Properties
Molecular Weight: 293.338 g/mol	logS: -3.55827	SlogP: 3.1335	Reactive groups: 0

Topological Properties
Globularity: 0.0775012	Sterimol/B1: 2.28544	Sterimol/B2: 4.38592	Sterimol/B3: 4.45124
Sterimol/B4: 5.64555	Sterimol/L: 14.1832

Surface and Volume Properties
Accessible surface: 526.929	Positive charged surface: 336.452	Negative charged surface: 190.477	Volume: 276.5
Hydrophobic surface: 418.252	Hydrophilic surface: 108.677

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02639051
PUBCHEM-ZINC00203425