MMsINC Database Search


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MMsINC code: MMs03524602

Type: Neutral
Formula: C₂₂H₂₃O₄P

SMILES:

P(Oc1c(cccc1C)C)(Oc1c(cccc1C)C)(Oc1ccccc1)=O

InChI:

InChI=1/C22H23O4P/c1-16-10-8-11-17(2)21(16)25-27(23,24-20-14-6-5-7-15-20)26-22-18(3)12-9-13-19(22)4/h5-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4963 kcal/mol

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -5.61406	SlogP: 5.49498	Reactive groups: 0

Topological Properties
Globularity: 0.273112	Sterimol/B1: 2.15886	Sterimol/B2: 4.21797	Sterimol/B3: 6.63219
Sterimol/B4: 7.83153	Sterimol/L: 13.4116

Surface and Volume Properties
Accessible surface: 589.622	Positive charged surface: 353.589	Negative charged surface: 236.033	Volume: 369.625
Hydrophobic surface: 576.106	Hydrophilic surface: 13.516

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.