MMsINC Database Search


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MMsINC code: MMs03514213

Type: Neutral
Formula: C₁₈H₂₅FN₂O₄

SMILES:

Fc1ccc(cc1)CNC(=O)CCC(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C18H25FN2O4/c1-12(2)10-15(18(24)25-3)21-17(23)9-8-16(22)20-11-13-4-6-14(19)7-5-13/h4-7,12,15H,8-11H2,1-3H3,(H,20,22)(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9404 kcal/mol

Physical Properties
Molecular Weight: 352.406 g/mol	logS: -3.72999	SlogP: 2.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0448195	Sterimol/B1: 2.29351	Sterimol/B2: 3.22654	Sterimol/B3: 4.8724
Sterimol/B4: 6.81512	Sterimol/L: 20.3831

Surface and Volume Properties
Accessible surface: 660.829	Positive charged surface: 452.251	Negative charged surface: 208.578	Volume: 340.125
Hydrophobic surface: 507.889	Hydrophilic surface: 152.94

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.