MMsINC Database Search


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MMsINC code: MMs02300857

Type: Neutral
Formula: C₁₈H₂₁FO₃

SMILES:

Fc1cc(ccc1O)C(C(CC)c1cc(O)c(O)cc1)CC

InChI:

InChI=1/C18H21FO3/c1-3-13(11-5-7-16(20)15(19)9-11)14(4-2)12-6-8-17(21)18(22)10-12/h5-10,13-14,20-22H,3-4H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.993 kcal/mol

Physical Properties
Molecular Weight: 304.361 g/mol	logS: -5.14619	SlogP: 4.6299	Reactive groups: 0

Topological Properties
Globularity: 0.381969	Sterimol/B1: 2.43198	Sterimol/B2: 2.79076	Sterimol/B3: 6.23801
Sterimol/B4: 8.22717	Sterimol/L: 12.0979

Surface and Volume Properties
Accessible surface: 506.812	Positive charged surface: 319.59	Negative charged surface: 187.222	Volume: 293.625
Hydrophobic surface: 322.279	Hydrophilic surface: 184.533

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: no related molecules available.