MMsINC Database Search


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MMsINC code: MMs03444738

Type: Neutral
Formula: C₂₂H₂₃O₄P

SMILES:

P(Oc1ccccc1C(CC)C)(Oc1ccccc1)(Oc1ccccc1)=O

InChI:

InChI=1/C22H23O4P/c1-3-18(2)21-16-10-11-17-22(21)26-27(23,24-19-12-6-4-7-13-19)25-20-14-8-5-9-15-20/h4-18H,3H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0616 kcal/mol

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -6.67831	SlogP: 5.7748	Reactive groups: 0

Topological Properties
Globularity: 0.384846	Sterimol/B1: 2.16647	Sterimol/B2: 4.84394	Sterimol/B3: 8.37527
Sterimol/B4: 8.43247	Sterimol/L: 12.6994

Surface and Volume Properties
Accessible surface: 614.974	Positive charged surface: 342.108	Negative charged surface: 272.866	Volume: 368.75
Hydrophobic surface: 551.632	Hydrophilic surface: 63.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.