MMsINC Database Search


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MMsINC code: MMs02102524

Type: Neutral
Formula: C₁₆H₁₈FNO₂

SMILES:

Fc1ccc(cc1)C(n1c(ccc1C)C)CC(OC)=O

InChI:

InChI=1/C16H18FNO2/c1-11-4-5-12(2)18(11)15(10-16(19)20-3)13-6-8-14(17)9-7-13/h4-9,15H,10H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8901 kcal/mol

Physical Properties
Molecular Weight: 275.323 g/mol	logS: -2.70186	SlogP: 3.49204	Reactive groups: 1

Topological Properties
Globularity: 0.272458	Sterimol/B1: 2.12927	Sterimol/B2: 2.735	Sterimol/B3: 6.61111
Sterimol/B4: 6.85799	Sterimol/L: 13.5042

Surface and Volume Properties
Accessible surface: 492.487	Positive charged surface: 310.594	Negative charged surface: 181.893	Volume: 270.25
Hydrophobic surface: 470.408	Hydrophilic surface: 22.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.