MMsINC Database Search


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MMsINC code: MMs00724453

Type: Neutral
Formula: C₂₁H₁₈F₂O₃

SMILES:

Fc1cc(F)ccc1COc1cc(cc2OC(=O)C3=C(c12)CCCC3)C

InChI:

InChI=1/C21H18F2O3/c1-12-8-18(25-11-13-6-7-14(22)10-17(13)23)20-15-4-2-3-5-16(15)21(24)26-19(20)9-12/h6-10H,2-5,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0162 kcal/mol

Physical Properties
Molecular Weight: 356.368 g/mol	logS: -6.92891	SlogP: 5.36522	Reactive groups: 0

Topological Properties
Globularity: 0.0265275	Sterimol/B1: 1.969	Sterimol/B2: 2.94126	Sterimol/B3: 2.97085
Sterimol/B4: 11.0849	Sterimol/L: 14.8089

Surface and Volume Properties
Accessible surface: 562.332	Positive charged surface: 321.136	Negative charged surface: 241.196	Volume: 321.375
Hydrophobic surface: 500.056	Hydrophilic surface: 62.276

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.