MMsINC Database Search


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MMsINC code: MMs00798866

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1ccccc1CCC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H18FNO3/c1-2-23-18(22)14-7-10-15(11-8-14)20-17(21)12-9-13-5-3-4-6-16(13)19/h3-8,10-11H,2,9,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2917 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -4.30218	SlogP: 3.57367	Reactive groups: 0

Topological Properties
Globularity: 0.0184168	Sterimol/B1: 2.83976	Sterimol/B2: 2.85648	Sterimol/B3: 3.13941
Sterimol/B4: 4.76502	Sterimol/L: 21.128

Surface and Volume Properties
Accessible surface: 589.902	Positive charged surface: 361.531	Negative charged surface: 228.37	Volume: 300.875
Hydrophobic surface: 486.415	Hydrophilic surface: 103.487

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.