MMsINC Database Search


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MMsINC code: MMs02376657

Type: Neutral
Formula: C₁₁H₁₁O₆P

SMILES:

P(O)(O)(=O)CC1=CC(Oc2c1ccc(OC)c2)=O

InChI:

InChI=1/C11H11O6P/c1-16-8-2-3-9-7(6-18(13,14)15)4-11(12)17-10(9)5-8/h2-5H,6H2,1H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6346 kcal/mol

Physical Properties
Molecular Weight: 270.177 g/mol	logS: -2.16145	SlogP: 0.1051	Reactive groups: 0

Topological Properties
Globularity: 0.0345779	Sterimol/B1: 3.03261	Sterimol/B2: 3.19695	Sterimol/B3: 3.22679
Sterimol/B4: 6.30539	Sterimol/L: 14.4364

Surface and Volume Properties
Accessible surface: 450.424	Positive charged surface: 263.529	Negative charged surface: 186.895	Volume: 216.875
Hydrophobic surface: 243.992	Hydrophilic surface: 206.432

Pharmacophoric Properties
Hydrogen bond donors: 3	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.