MMsINC Database Search


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MMsINC code: MMs01430748

Type: Neutral
Formula: C₁₈H₁₈FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)COC(=O)c1ccc(cc1)CO)C

InChI:

InChI=1/C18H18FNO4/c1-12(14-6-8-16(19)9-7-14)20-17(22)11-24-18(23)15-4-2-13(10-21)3-5-15/h2-9,12,21H,10-11H2,1H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3725 kcal/mol

Physical Properties
Molecular Weight: 331.343 g/mol	logS: -4.10029	SlogP: 2.7141	Reactive groups: 0

Topological Properties
Globularity: 0.0315614	Sterimol/B1: 2.19659	Sterimol/B2: 2.2846	Sterimol/B3: 5.26769
Sterimol/B4: 5.75593	Sterimol/L: 20.2796

Surface and Volume Properties
Accessible surface: 613.128	Positive charged surface: 356.519	Negative charged surface: 256.609	Volume: 307.25
Hydrophobic surface: 450.127	Hydrophilic surface: 163.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.