MMsINC Database Search


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MMsINC code: MMs02902262

Type: Neutral
Formula: C₂₁H₂₁O₄P

SMILES:

P(Oc1cc(ccc1)C)(Oc1cc(ccc1)C)(Oc1ccc(cc1)C)=O

InChI:

InChI=1/C21H21O4P/c1-16-10-12-19(13-11-16)23-26(22,24-20-8-4-6-17(2)14-20)25-21-9-5-7-18(3)15-21/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.982 kcal/mol

Physical Properties
Molecular Weight: 368.369 g/mol	logS: -6.39394	SlogP: 5.18656	Reactive groups: 0

Topological Properties
Globularity: 0.0820451	Sterimol/B1: 2.60226	Sterimol/B2: 3.33516	Sterimol/B3: 4.63715
Sterimol/B4: 9.25729	Sterimol/L: 15.6544

Surface and Volume Properties
Accessible surface: 616.701	Positive charged surface: 344.809	Negative charged surface: 271.891	Volume: 349.125
Hydrophobic surface: 573.128	Hydrophilic surface: 43.573

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.