MMsINC Database Search


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MMsINC code: MMs00881425

Type: Neutral
Formula: C₁₈H₁₆FNO₃

SMILES:

Fc1ccc(OCCn2cc(c3c2cccc3)C(OC)=O)cc1

InChI:

InChI=1/C18H16FNO3/c1-22-18(21)16-12-20(17-5-3-2-4-15(16)17)10-11-23-14-8-6-13(19)7-9-14/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0568 kcal/mol

Physical Properties
Molecular Weight: 313.328 g/mol	logS: -4.09022	SlogP: 3.9124	Reactive groups: 0

Topological Properties
Globularity: 0.0856968	Sterimol/B1: 2.53037	Sterimol/B2: 4.00849	Sterimol/B3: 4.13678
Sterimol/B4: 9.3962	Sterimol/L: 16.31

Surface and Volume Properties
Accessible surface: 571.672	Positive charged surface: 341.84	Negative charged surface: 223.857	Volume: 294.5
Hydrophobic surface: 514.534	Hydrophilic surface: 57.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.