MMsINC Database Search


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MMsINC code: MMs03778177

Type: Neutral
Formula: C₁₈H₂₁FO₂

SMILES:

Fc1c2CCC3C4CCC(=O)C4(CCC3c2ccc1O)C

InChI:

InChI=1/C18H21FO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3/t11-,12+,14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.198 kcal/mol

Physical Properties
Molecular Weight: 288.362 g/mol	logS: -4.09411	SlogP: 3.95647	Reactive groups: 0

Topological Properties
Globularity: 0.276778	Sterimol/B1: 3.24851	Sterimol/B2: 3.65441	Sterimol/B3: 5.00978
Sterimol/B4: 5.38448	Sterimol/L: 12.3759

Surface and Volume Properties
Accessible surface: 464.68	Positive charged surface: 295.552	Negative charged surface: 169.128	Volume: 274
Hydrophobic surface: 359.949	Hydrophilic surface: 104.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.