MMsINC Database Search


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MMsINC code: MMs00966920

Type: Neutral
Formula: C₂₄H₂₅FO₃

SMILES:

Fc1ccc(cc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C24H25FO3/c1-4-28-24(27)23-21(18-7-5-16(6-8-18)15(2)3)13-19(14-22(23)26)17-9-11-20(25)12-10-17/h5-12,14-15,21,23H,4,13H2,1-3H3/t21-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1424 kcal/mol

Physical Properties
Molecular Weight: 380.459 g/mol	logS: -6.54454	SlogP: 5.2684	Reactive groups: 1

Topological Properties
Globularity: 0.0885571	Sterimol/B1: 2.10157	Sterimol/B2: 3.27631	Sterimol/B3: 4.25401
Sterimol/B4: 11.7816	Sterimol/L: 17.1941

Surface and Volume Properties
Accessible surface: 670.708	Positive charged surface: 417.514	Negative charged surface: 253.195	Volume: 378.25
Hydrophobic surface: 558.912	Hydrophilic surface: 111.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.