MMsINC Database Search


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MMsINC code: MMs03034615

Type: Neutral
Formula: C₂₂H₂₃O₄P

SMILES:

P(Oc1ccccc1CC(C)C)(Oc1ccccc1)(Oc1ccccc1)=O

InChI:

InChI=1/C22H23O4P/c1-18(2)17-19-11-9-10-16-22(19)26-27(23,24-20-12-5-3-6-13-20)25-21-14-7-4-8-15-21/h3-16,18H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.442 kcal/mol

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -6.67831	SlogP: 5.45977	Reactive groups: 0

Topological Properties
Globularity: 0.165942	Sterimol/B1: 1.9691	Sterimol/B2: 3.4978	Sterimol/B3: 4.23802
Sterimol/B4: 9.52209	Sterimol/L: 14.5201

Surface and Volume Properties
Accessible surface: 589.39	Positive charged surface: 351.09	Negative charged surface: 238.3	Volume: 360.75
Hydrophobic surface: 522.971	Hydrophilic surface: 66.419

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.