MMsINC Database Search


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MMsINC code: MMs02489766

Type: Neutral
Formula: C₁₆H₂₃O₆P

SMILES:

P(OCC)(OCC)(=O)\C(=C/c1ccc(OC)cc1)\C(OCC)=O

InChI:

InChI=1/C16H23O6P/c1-5-20-16(17)15(23(18,21-6-2)22-7-3)12-13-8-10-14(19-4)11-9-13/h8-12H,5-7H2,1-4H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.703 kcal/mol

Physical Properties
Molecular Weight: 342.328 g/mol	logS: -3.39083	SlogP: 2.7951	Reactive groups: 0

Topological Properties
Globularity: 0.0841199	Sterimol/B1: 2.43378	Sterimol/B2: 2.96039	Sterimol/B3: 4.73649
Sterimol/B4: 10.3354	Sterimol/L: 16.6726

Surface and Volume Properties
Accessible surface: 629.183	Positive charged surface: 444.896	Negative charged surface: 184.287	Volume: 324.125
Hydrophobic surface: 503.551	Hydrophilic surface: 125.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.