MMsINC Database Search


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MMsINC code: MMs03033478

Type: Neutral
Formula: C₁₇H₂₀FNO₂

SMILES:

Fc1cc2c(NC(=O)C(CCC)=C2OC2CCCC2)cc1

InChI:

InChI=1/C17H20FNO2/c1-2-5-13-16(21-12-6-3-4-7-12)14-10-11(18)8-9-15(14)19-17(13)20/h8-10,12H,2-7H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4377 kcal/mol

Physical Properties
Molecular Weight: 289.35 g/mol	logS: -4.59989	SlogP: 4.2482	Reactive groups: 0

Topological Properties
Globularity: 0.0934088	Sterimol/B1: 2.77196	Sterimol/B2: 3.37289	Sterimol/B3: 3.42588
Sterimol/B4: 8.70882	Sterimol/L: 12.4453

Surface and Volume Properties
Accessible surface: 499	Positive charged surface: 320.151	Negative charged surface: 178.849	Volume: 279.75
Hydrophobic surface: 411.995	Hydrophilic surface: 87.005

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.