MMsINC Database Search


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MMsINC code: MMs00699450

Type: Neutral
Formula: C₁₃H₂₁O₆P

SMILES:

P(OCC)(OCC)(=O)C(O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H21O6P/c1-5-18-20(15,19-6-2)13(14)10-7-8-11(16-3)12(9-10)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)=90.3552 kcal/mol

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

Topological Properties
Globularity: 0.0993406	Sterimol/B1: 2.02759	Sterimol/B2: 2.60059	Sterimol/B3: 4.71446
Sterimol/B4: 8.5745	Sterimol/L: 15.5685

Surface and Volume Properties
Accessible surface: 558.696	Positive charged surface: 420.517	Negative charged surface: 138.18	Volume: 283.375
Hydrophobic surface: 428.479	Hydrophilic surface: 130.217

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.