MMsINC Database Search


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MMsINC code: MMs01293201

Type: Neutral
Formula: C₁₈H₂₀FNO₃

SMILES:

Fc1ccccc1OCCOc1ccc(cc1)C(NO)=C(C)C

InChI:

InChI=1/C18H20FNO3/c1-13(2)18(20-21)14-7-9-15(10-8-14)22-11-12-23-17-6-4-3-5-16(17)19/h3-10,20-21H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.482 kcal/mol

Physical Properties
Molecular Weight: 317.36 g/mol	logS: -3.63895	SlogP: 4.0132	Reactive groups: 0

Topological Properties
Globularity: 0.0233649	Sterimol/B1: 2.11268	Sterimol/B2: 3.09834	Sterimol/B3: 3.11655
Sterimol/B4: 6.98468	Sterimol/L: 19.1698

Surface and Volume Properties
Accessible surface: 599.045	Positive charged surface: 370.826	Negative charged surface: 228.218	Volume: 306.875
Hydrophobic surface: 518.788	Hydrophilic surface: 80.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.