MMsINC Database Search


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MMsINC code: MMs02358280

Type: Neutral
Formula: C₁₄H₂₁O₅P

SMILES:

P(OCC)(OCC)(=O)C(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C14H21O5P/c1-4-17-14(15)13(12-10-8-7-9-11-12)20(16,18-5-2)19-6-3/h7-11,13H,4-6H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2614 kcal/mol

Physical Properties
Molecular Weight: 300.291 g/mol	logS: -2.76908	SlogP: 2.5822	Reactive groups: 0

Topological Properties
Globularity: 0.411732	Sterimol/B1: 2.47382	Sterimol/B2: 4.22801	Sterimol/B3: 6.04434
Sterimol/B4: 8.06477	Sterimol/L: 13.6656

Surface and Volume Properties
Accessible surface: 537.374	Positive charged surface: 342.457	Negative charged surface: 194.916	Volume: 287.625
Hydrophobic surface: 413.08	Hydrophilic surface: 124.294

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.