MMsINC Database Search


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MMsINC code: MMs02827608

Type: Neutral
Formula: C₂₂H₂₃O₄P

SMILES:

P(Oc1ccc(cc1)CCCC)(Oc1ccccc1)(Oc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7118 kcal/mol

Physical Properties
Molecular Weight: 382.396 g/mol	logS: -6.99176	SlogP: 5.60387	Reactive groups: 0

Topological Properties
Globularity: 0.0378703	Sterimol/B1: 2.51185	Sterimol/B2: 3.86229	Sterimol/B3: 5.35684
Sterimol/B4: 7.58626	Sterimol/L: 18.853

Surface and Volume Properties
Accessible surface: 665.23	Positive charged surface: 388.776	Negative charged surface: 276.455	Volume: 368.75
Hydrophobic surface: 600.773	Hydrophilic surface: 64.457

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.