MMsINC Database Search


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MMsINC code: MMs00847068

Type: Neutral
Formula: C₁₇H₁₈FNO₂

SMILES:

Fc1ccc(cc1)CNc1ccc(cc1)CC(OCC)=O

InChI:

InChI=1/C17H18FNO2/c1-2-21-17(20)11-13-5-9-16(10-6-13)19-12-14-3-7-15(18)8-4-14/h3-10,19H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4654 kcal/mol

Physical Properties
Molecular Weight: 287.334 g/mol	logS: -4.01463	SlogP: 3.80977	Reactive groups: 1

Topological Properties
Globularity: 0.0400513	Sterimol/B1: 3.33483	Sterimol/B2: 3.49118	Sterimol/B3: 3.91898
Sterimol/B4: 4.49196	Sterimol/L: 19.4831

Surface and Volume Properties
Accessible surface: 569.146	Positive charged surface: 354.763	Negative charged surface: 214.382	Volume: 283.25
Hydrophobic surface: 492.439	Hydrophilic surface: 76.707

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

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Ions/Tautomers related molecules: no related molecules available.