MMsINC Database Search


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MMsINC code: MMs02269270

Type: Neutral
Formula: C₁₉H₁₅FO₂

SMILES:

Fc1c2cc(ccc2ccc1)C(C)c1ccccc1C(O)=O

InChI:

InChI=1/C19H15FO2/c1-12(15-6-2-3-7-16(15)19(21)22)14-10-9-13-5-4-8-18(20)17(13)11-14/h2-12H,1H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5133 kcal/mol

Physical Properties
Molecular Weight: 294.325 g/mol	logS: -6.15874	SlogP: 4.8289	Reactive groups: 0

Topological Properties
Globularity: 0.190508	Sterimol/B1: 2.23581	Sterimol/B2: 3.01058	Sterimol/B3: 6.2483
Sterimol/B4: 6.6813	Sterimol/L: 13.8312

Surface and Volume Properties
Accessible surface: 497.666	Positive charged surface: 270.222	Negative charged surface: 216.103	Volume: 280.125
Hydrophobic surface: 407.088	Hydrophilic surface: 90.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02269271
NCID-ZINC01621316