MMsINC Database Search


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MMsINC code: MMs02861457

Type: Neutral
Formula: C₁₄H₁₉O₆P

SMILES:

P(OC)(OC)(O\C(=C/C(OC(C)c1ccccc1)=O)\C)=O

InChI:

InChI=1/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1039 kcal/mol

Physical Properties
Molecular Weight: 314.274 g/mol	logS: -2.82617	SlogP: 2.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0581398	Sterimol/B1: 2.35589	Sterimol/B2: 3.43866	Sterimol/B3: 5.06148
Sterimol/B4: 6.44997	Sterimol/L: 16.7508

Surface and Volume Properties
Accessible surface: 570.855	Positive charged surface: 370.932	Negative charged surface: 199.923	Volume: 289.375
Hydrophobic surface: 482.516	Hydrophilic surface: 88.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.