MMsINC Database Search


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MMsINC code: MMs03317029

Type: Neutral
Formula: C₁₆H₂₇O₅P

SMILES:

P(OCC)(OCC)(=O)c1c(C(C)C)c(O)c(cc1O)C(C)C

InChI:

InChI=1/C16H27O5P/c1-7-20-22(19,21-8-2)16-13(17)9-12(10(3)4)15(18)14(16)11(5)6/h9-11,17-18H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2481 kcal/mol

Physical Properties
Molecular Weight: 330.361 g/mol	logS: -3.74758	SlogP: 3.1658	Reactive groups: 0

Topological Properties
Globularity: 0.185908	Sterimol/B1: 2.34465	Sterimol/B2: 2.60611	Sterimol/B3: 5.64347
Sterimol/B4: 7.77902	Sterimol/L: 14.2313

Surface and Volume Properties
Accessible surface: 578.192	Positive charged surface: 406.215	Negative charged surface: 171.977	Volume: 322.875
Hydrophobic surface: 376.894	Hydrophilic surface: 201.298

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.