MMsINC Database Search


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MMsINC code: MMs03762501

Type: Neutral
Formula: C₁₇H₂₀NO₄P

SMILES:

P(OC(C)c1ccccc1)(O)(=O)Cc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9891 kcal/mol

Physical Properties
Molecular Weight: 333.324 g/mol	logS: -3.33866	SlogP: 3.3999	Reactive groups: 0

Topological Properties
Globularity: 0.0516645	Sterimol/B1: 2.35237	Sterimol/B2: 3.52953	Sterimol/B3: 4.01196
Sterimol/B4: 7.02316	Sterimol/L: 17.9894

Surface and Volume Properties
Accessible surface: 602.582	Positive charged surface: 347.809	Negative charged surface: 254.773	Volume: 315.5
Hydrophobic surface: 467.82	Hydrophilic surface: 134.762

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.