MMsINC Database Search


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MMsINC code: MMs03581590

Type: Neutral
Formula: C₁₆H₁₆FNO₂

SMILES:

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

InChI:

InChI=1/C16H16FNO2/c1-11(15(19)12-6-3-2-4-7-12)18-16(20)13-8-5-9-14(17)10-13/h2-11,15,19H,1H3,(H,18,20)/t11-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7762 kcal/mol

Physical Properties
Molecular Weight: 273.307 g/mol	logS: -3.71856	SlogP: 2.7731	Reactive groups: 0

Topological Properties
Globularity: 0.0772431	Sterimol/B1: 2.23916	Sterimol/B2: 3.31993	Sterimol/B3: 4.04473
Sterimol/B4: 5.10691	Sterimol/L: 16.4492

Surface and Volume Properties
Accessible surface: 508.469	Positive charged surface: 264.237	Negative charged surface: 244.232	Volume: 261.875
Hydrophobic surface: 423.085	Hydrophilic surface: 85.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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.