MMsINC Database Search


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MMsINC code: MMs00697934

Type: Neutral
Formula: C₁₃H₂₁O₆P

SMILES:

P(OCC)(OCC)(=O)C(O)c1cc(OC)ccc1OC

InChI:

InChI=1/C13H21O6P/c1-5-18-20(15,19-6-2)13(14)11-9-10(16-3)7-8-12(11)17-4/h7-9,13-14H,5-6H2,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8668 kcal/mol

Physical Properties
Molecular Weight: 304.279 g/mol	logS: -1.81265	SlogP: 1.9861	Reactive groups: 0

Topological Properties
Globularity: 0.133812	Sterimol/B1: 2.36095	Sterimol/B2: 2.86393	Sterimol/B3: 5.62535
Sterimol/B4: 8.51622	Sterimol/L: 13.7742

Surface and Volume Properties
Accessible surface: 557.706	Positive charged surface: 421.334	Negative charged surface: 136.373	Volume: 281
Hydrophobic surface: 426.867	Hydrophilic surface: 130.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.