MMsINC Database Search


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MMsINC code: MMs00286097

Type: Neutral
Formula: C₂₃H₃₂F₂O

SMILES:

Fc1cc(ccc1F)C(=O)CC1CCC(CC1)C1CCC(CC1)CCC

InChI:

InChI=1/C23H32F2O/c1-2-3-16-4-8-18(9-5-16)19-10-6-17(7-11-19)14-23(26)20-12-13-21(24)22(25)15-20/h12-13,15-19H,2-11,14H2,1H3/t16-,17-,18+,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7414 kcal/mol

Physical Properties
Molecular Weight: 362.504 g/mol	logS: -9.49788	SlogP: 6.9505	Reactive groups: 0

Topological Properties
Globularity: 0.0682825	Sterimol/B1: 2.3775	Sterimol/B2: 2.66148	Sterimol/B3: 5.42538
Sterimol/B4: 6.55365	Sterimol/L: 19.6486

Surface and Volume Properties
Accessible surface: 642.17	Positive charged surface: 431.225	Negative charged surface: 210.945	Volume: 369.25
Hydrophobic surface: 594.365	Hydrophilic surface: 47.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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.