MMsINC Database Search


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MMsINC code: MMs00447123

Type: Neutral
Formula: C₁₉H₂₂FNO₂

SMILES:

Fc1ccc(cc1)C(O)C(CN1CCOCC1)c1ccccc1

InChI:

InChI=1/C19H22FNO2/c20-17-8-6-16(7-9-17)19(22)18(15-4-2-1-3-5-15)14-21-10-12-23-13-11-21/h1-9,18-19,22H,10-14H2/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.056 kcal/mol

Physical Properties
Molecular Weight: 315.388 g/mol	logS: -3.34418	SlogP: 3.0706	Reactive groups: 0

Topological Properties
Globularity: 0.25485	Sterimol/B1: 2.097	Sterimol/B2: 3.60506	Sterimol/B3: 4.21545
Sterimol/B4: 8.62343	Sterimol/L: 13.716

Surface and Volume Properties
Accessible surface: 549.296	Positive charged surface: 356.748	Negative charged surface: 192.548	Volume: 314.25
Hydrophobic surface: 503.771	Hydrophilic surface: 45.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00447124
AURORAFEINCHEMIE-ZINC00494546