MMsINC Database Search


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MMsINC code: MMs03458078

Type: Neutral
Formula: C₁₆H₂₁O₄P

SMILES:

P(OCC)(OCC)(=O)C(O)(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H21O4P/c1-4-19-21(18,20-5-2)16(3,17)15-11-10-13-8-6-7-9-14(13)12-15/h6-12,17H,4-5H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0481 kcal/mol

Physical Properties
Molecular Weight: 308.314 g/mol	logS: -4.09221	SlogP: 3.5122	Reactive groups: 0

Topological Properties
Globularity: 0.121026	Sterimol/B1: 3.05978	Sterimol/B2: 3.2101	Sterimol/B3: 4.72734
Sterimol/B4: 7.06459	Sterimol/L: 15.9229

Surface and Volume Properties
Accessible surface: 558.211	Positive charged surface: 345.965	Negative charged surface: 201.916	Volume: 296.375
Hydrophobic surface: 442.049	Hydrophilic surface: 116.162

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.