MMsINC Database Search


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MMsINC code: MMs02329032

Type: Neutral
Formula: C₂₂H₁₉O₈P

SMILES:

P(Oc1ccccc1C(OC)=O)(Oc1ccccc1C(OC)=O)(Oc1ccccc1)=O

InChI:

InChI=1/C22H19O8P/c1-26-21(23)17-12-6-8-14-19(17)29-31(25,28-16-10-4-3-5-11-16)30-20-15-9-7-13-18(20)22(24)27-2/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.504 kcal/mol

Physical Properties
Molecular Weight: 442.36 g/mol	logS: -5.73564	SlogP: 3.8345	Reactive groups: 0

Topological Properties
Globularity: 0.178543	Sterimol/B1: 2.1902	Sterimol/B2: 4.40155	Sterimol/B3: 5.77252
Sterimol/B4: 8.74609	Sterimol/L: 13.6055

Surface and Volume Properties
Accessible surface: 644.234	Positive charged surface: 447.471	Negative charged surface: 196.762	Volume: 389.125
Hydrophobic surface: 595.906	Hydrophilic surface: 48.328

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.