MMsINC Database Search


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MMsINC code: MMs01312448

Type: Neutral
Formula: C₁₈H₁₈FNO₃

SMILES:

Fc1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3731 kcal/mol

Physical Properties
Molecular Weight: 315.344 g/mol	logS: -5.56238	SlogP: 3.7446	Reactive groups: 0

Topological Properties
Globularity: 0.0223553	Sterimol/B1: 2.49909	Sterimol/B2: 4.13317	Sterimol/B3: 4.15691
Sterimol/B4: 4.54566	Sterimol/L: 19.2956

Surface and Volume Properties
Accessible surface: 587.128	Positive charged surface: 345.098	Negative charged surface: 242.03	Volume: 300.625
Hydrophobic surface: 464.965	Hydrophilic surface: 122.163

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.