MMsINC Database Search


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MMsINC code: MMs03459712

Type: Neutral
Formula: C₂₀H₁₉O₄P

SMILES:

P(Oc1cc(ccc1)CC)(Oc1ccccc1)(Oc1ccccc1)=O

InChI:

InChI=1/C20H19O4P/c1-2-17-10-9-15-20(16-17)24-25(21,22-18-11-5-3-6-12-18)23-19-13-7-4-8-14-19/h3-16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0129 kcal/mol

Physical Properties
Molecular Weight: 354.342 g/mol	logS: -5.96132	SlogP: 4.82367	Reactive groups: 0

Topological Properties
Globularity: 0.0602936	Sterimol/B1: 3.33231	Sterimol/B2: 3.52064	Sterimol/B3: 5.57839
Sterimol/B4: 6.38571	Sterimol/L: 15.6847

Surface and Volume Properties
Accessible surface: 588.706	Positive charged surface: 323.264	Negative charged surface: 265.442	Volume: 335.875
Hydrophobic surface: 519.087	Hydrophilic surface: 69.619

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.