MMsINC Database Search


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MMsINC code: MMs00700834

Type: Neutral
Formula: C₁₆H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C1N(CCCC)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H18FNO3/c1-3-4-9-18-14(11-5-7-12(17)8-6-11)13(10(2)19)15(20)16(18)21/h5-8,13-14H,3-4,9H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9774 kcal/mol

Physical Properties
Molecular Weight: 291.322 g/mol	logS: -3.33958	SlogP: 2.3789	Reactive groups: 0

Topological Properties
Globularity: 0.212203	Sterimol/B1: 2.82564	Sterimol/B2: 4.81841	Sterimol/B3: 5.3891
Sterimol/B4: 6.84287	Sterimol/L: 13.0645

Surface and Volume Properties
Accessible surface: 526.344	Positive charged surface: 291.901	Negative charged surface: 234.443	Volume: 277.75
Hydrophobic surface: 399.421	Hydrophilic surface: 126.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00700836
CHEMBRIDGE-ZINC02050042