MMsINC Database Search


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MMsINC code: MMs00698707

Type: Neutral
Formula: C₁₈H₃₁O₇P

SMILES:

P(OCC(C)C)(OCC(C)C)(=O)C(O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H31O7P/c1-12(2)10-24-26(20,25-11-13(3)4)18(19)14-8-15(21-5)17(23-7)16(9-14)22-6/h8-9,12-13,18-19H,10-11H2,1-7H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.356 kcal/mol

Physical Properties
Molecular Weight: 390.413 g/mol	logS: -2.67011	SlogP: 3.2669	Reactive groups: 0

Topological Properties
Globularity: 0.114396	Sterimol/B1: 2.50947	Sterimol/B2: 3.21592	Sterimol/B3: 5.39664
Sterimol/B4: 9.39315	Sterimol/L: 17.3465

Surface and Volume Properties
Accessible surface: 684.017	Positive charged surface: 534.077	Negative charged surface: 149.941	Volume: 377.75
Hydrophobic surface: 528.922	Hydrophilic surface: 155.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.