MMsINC Database Search


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MMsINC code: MMs03760820

Type: Neutral
Formula: C₂₁H₁₅FO₃

SMILES:

Fc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(O)cc1C

InChI:

InChI=1/C21H15FO3/c1-13-12-16(23)10-11-18(13)21(14-6-8-15(22)9-7-14)19-5-3-2-4-17(19)20(24)25-21/h2-12,23H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.404 kcal/mol

Physical Properties
Molecular Weight: 334.346 g/mol	logS: -5.83176	SlogP: 4.61352	Reactive groups: 0

Topological Properties
Globularity: 0.354642	Sterimol/B1: 3.97778	Sterimol/B2: 5.73433	Sterimol/B3: 5.95749
Sterimol/B4: 6.26033	Sterimol/L: 12.3379

Surface and Volume Properties
Accessible surface: 524.018	Positive charged surface: 268.107	Negative charged surface: 255.911	Volume: 306
Hydrophobic surface: 420.885	Hydrophilic surface: 103.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.