MMsINC Database Search


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MMsINC code: MMs02101023

Type: Neutral
Formula: C₁₉H₁₈F₂O₂

SMILES:

Fc1cc(ccc1)CC(Cc1cc(F)ccc1)(C(=O)C)C(=O)C

InChI:

InChI=1/C19H18F2O2/c1-13(22)19(14(2)23,11-15-5-3-7-17(20)9-15)12-16-6-4-8-18(21)10-16/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.151 kcal/mol

Physical Properties
Molecular Weight: 316.347 g/mol	logS: -4.1477	SlogP: 3.91434	Reactive groups: 0

Topological Properties
Globularity: 0.126921	Sterimol/B1: 2.24444	Sterimol/B2: 3.23801	Sterimol/B3: 3.57906
Sterimol/B4: 7.44389	Sterimol/L: 14.2068

Surface and Volume Properties
Accessible surface: 500.452	Positive charged surface: 237.871	Negative charged surface: 262.581	Volume: 296
Hydrophobic surface: 463.215	Hydrophilic surface: 37.237

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.