MMsINC Database Search


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MMsINC code: MMs02865778

Type: Neutral
Formula: C₁₈H₂₁FO

SMILES:

Fc1ccc(cc1)C(C(CC)c1ccc(O)cc1)CC

InChI:

InChI=1/C18H21FO/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-18,20H,3-4H2,1-2H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0499 kcal/mol

Physical Properties
Molecular Weight: 272.363 g/mol	logS: -5.87009	SlogP: 5.2187	Reactive groups: 0

Topological Properties
Globularity: 0.169739	Sterimol/B1: 2.37818	Sterimol/B2: 3.69947	Sterimol/B3: 3.71863
Sterimol/B4: 8.37667	Sterimol/L: 15.1169

Surface and Volume Properties
Accessible surface: 510.045	Positive charged surface: 314.9	Negative charged surface: 195.145	Volume: 284.125
Hydrophobic surface: 417.652	Hydrophilic surface: 92.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.