MMsINC Database Search


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MMsINC code: MMs00601965

Type: Neutral
Formula: C₂₂H₂₁FO₂

SMILES:

Fc1ccc(OCC(O)(c2ccc(cc2)C)c2ccc(cc2)C)cc1

InChI:

InChI=1/C22H21FO2/c1-16-3-7-18(8-4-16)22(24,19-9-5-17(2)6-10-19)15-25-21-13-11-20(23)12-14-21/h3-14,24H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.678 kcal/mol

Physical Properties
Molecular Weight: 336.406 g/mol	logS: -6.01134	SlogP: 5.06894	Reactive groups: 0

Topological Properties
Globularity: 0.162486	Sterimol/B1: 2.17146	Sterimol/B2: 2.92985	Sterimol/B3: 5.11025
Sterimol/B4: 10.66	Sterimol/L: 15.5974

Surface and Volume Properties
Accessible surface: 614.592	Positive charged surface: 346.098	Negative charged surface: 268.494	Volume: 336.625
Hydrophobic surface: 586.612	Hydrophilic surface: 27.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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.