MMsINC Database Search


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MMsINC code: MMs01375164

Type: Neutral
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)COc1ccc(cc1)C(OC)=O)C

InChI:

InChI=1/C18H18FNO4/c1-12(13-3-7-15(19)8-4-13)20-17(21)11-24-16-9-5-14(6-10-16)18(22)23-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6774 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -4.37965	SlogP: 2.964	Reactive groups: 0

Topological Properties
Globularity: 0.0286405	Sterimol/B1: 2.28604	Sterimol/B2: 2.83334	Sterimol/B3: 4.90465
Sterimol/B4: 6.41699	Sterimol/L: 19.1787

Surface and Volume Properties
Accessible surface: 608.687	Positive charged surface: 367.618	Negative charged surface: 241.068	Volume: 311.75
Hydrophobic surface: 499.834	Hydrophilic surface: 108.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.