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MMsINC code: MMs01753898

Type: Neutral
Formula: C₁₆H₁₉O₄P

SMILES:

P(O)(=O)(C(O)c1ccc(OC)cc1)CCc1ccccc1

InChI:

InChI=1/C16H19O4P/c1-20-15-9-7-14(8-10-15)16(17)21(18,19)12-11-13-5-3-2-4-6-13/h2-10,16-17H,11-12H2,1H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3429 kcal/mol

Physical Properties
Molecular Weight: 306.298 g/mol	logS: -2.33748	SlogP: 2.22447	Reactive groups: 0

Topological Properties
Globularity: 0.0322926	Sterimol/B1: 2.73146	Sterimol/B2: 2.93873	Sterimol/B3: 3.83925
Sterimol/B4: 4.81404	Sterimol/L: 18.9156

Surface and Volume Properties
Accessible surface: 558.51	Positive charged surface: 339.807	Negative charged surface: 218.703	Volume: 289.5
Hydrophobic surface: 452.516	Hydrophilic surface: 105.994

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

MMs01753899
IBS-ZINC00550380