MMsINC Database Search


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MMsINC code: MMs00286095

Type: Neutral
Formula: C₂₁H₃₁FO

SMILES:

Fc1cc(ccc1O)C1CCC(CC1)C1CCC(CC1)CCC

InChI:

InChI=1/C21H31FO/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)19-12-13-21(23)20(22)14-19/h12-18,23H,2-11H2,1H3/t15-,16-,17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7156 kcal/mol

Physical Properties
Molecular Weight: 318.476 g/mol	logS: -8.80083	SlogP: 6.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0476686	Sterimol/B1: 2.74947	Sterimol/B2: 3.71562	Sterimol/B3: 4.16978
Sterimol/B4: 4.54727	Sterimol/L: 20.0976

Surface and Volume Properties
Accessible surface: 595.287	Positive charged surface: 428.953	Negative charged surface: 166.335	Volume: 340
Hydrophobic surface: 521.063	Hydrophilic surface: 74.224

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

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Ions/Tautomers related molecules: no related molecules available.