MMsINC Database Search


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MMsINC code: MMs02326032

Type: Neutral
Formula: C₂₂H₂₃O₄P

SMILES:

P(Oc1ccc(cc1)CC)(Oc1ccc(cc1)C)(Oc1ccc(cc1)C)=O

InChI:

InChI=1/C22H23O4P/c1-4-19-9-15-22(16-10-19)26-27(23,24-20-11-5-17(2)6-12-20)25-21-13-7-18(3)8-14-21/h5-16H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1224 kcal/mol

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -6.90916	SlogP: 5.44051	Reactive groups: 0

Topological Properties
Globularity: 0.0516944	Sterimol/B1: 3.33881	Sterimol/B2: 3.45326	Sterimol/B3: 5.24753
Sterimol/B4: 8.06585	Sterimol/L: 17.9345

Surface and Volume Properties
Accessible surface: 645.013	Positive charged surface: 374.732	Negative charged surface: 270.281	Volume: 368.625
Hydrophobic surface: 575.82	Hydrophilic surface: 69.193

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.