MMsINC Database Search


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MMsINC code: MMs01971687

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)NC(C(O)=O)C)C

InChI:

InChI=1/C18H18FNO3/c1-11(17(21)20-12(2)18(22)23)14-8-9-15(16(19)10-14)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,21)(H,22,23)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3898 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -4.83866	SlogP: 3.1855	Reactive groups: 0

Topological Properties
Globularity: 0.0828135	Sterimol/B1: 2.34086	Sterimol/B2: 3.29285	Sterimol/B3: 4.31599
Sterimol/B4: 6.00673	Sterimol/L: 18.1976

Surface and Volume Properties
Accessible surface: 567.072	Positive charged surface: 320.422	Negative charged surface: 241.099	Volume: 300.5
Hydrophobic surface: 406.891	Hydrophilic surface: 160.181

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01971688
IBS-ZINC06764328