MMsINC Database Search


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MMsINC code: MMs00698721

Type: Neutral
Formula: C₁₇H₂₉O₆P

SMILES:

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

InChI:

InChI=1/C17H29O6P/c1-12(2)10-22-24(19,23-11-13(3)4)17(18)15-9-14(20-5)7-8-16(15)21-6/h7-9,12-13,17-18H,10-11H2,1-6H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.769 kcal/mol

Physical Properties
Molecular Weight: 360.387 g/mol	logS: -2.61973	SlogP: 3.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0692151	Sterimol/B1: 2.9733	Sterimol/B2: 3.11538	Sterimol/B3: 4.16002
Sterimol/B4: 10.0977	Sterimol/L: 15.1161

Surface and Volume Properties
Accessible surface: 636.186	Positive charged surface: 482.565	Negative charged surface: 153.621	Volume: 351.75
Hydrophobic surface: 493.879	Hydrophilic surface: 142.307

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.