MMsINC Database Search


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MMsINC code: MMs03493962

Type: Neutral
Formula: C₁₂H₁₇O₆P

SMILES:

P(OC)(OC)(=O)CC(OCc1ccc(OC)cc1)=O

InChI:

InChI=1/C12H17O6P/c1-15-11-6-4-10(5-7-11)8-18-12(13)9-19(14,16-2)17-3/h4-7H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8775 kcal/mol

Physical Properties
Molecular Weight: 288.236 g/mol	logS: -1.83783	SlogP: 1.4205	Reactive groups: 1

Topological Properties
Globularity: 0.0612411	Sterimol/B1: 2.41822	Sterimol/B2: 3.74033	Sterimol/B3: 4.6739
Sterimol/B4: 4.97515	Sterimol/L: 17.014

Surface and Volume Properties
Accessible surface: 537.465	Positive charged surface: 384.172	Negative charged surface: 153.293	Volume: 256.875
Hydrophobic surface: 447.573	Hydrophilic surface: 89.892

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.