MMsINC Database Search


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MMsINC code: MMs03422167

Type: Neutral
Formula: C₁₇H₂₉O₄P

SMILES:

P(OCC)(O)(=O)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C17H29O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9-10,18H,8,11H2,1-7H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7284 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -4.41162	SlogP: 3.9053	Reactive groups: 0

Topological Properties
Globularity: 0.0986138	Sterimol/B1: 3.26977	Sterimol/B2: 3.80079	Sterimol/B3: 5.96596
Sterimol/B4: 6.22716	Sterimol/L: 14.909

Surface and Volume Properties
Accessible surface: 590.807	Positive charged surface: 399.5	Negative charged surface: 191.306	Volume: 331.625
Hydrophobic surface: 388.585	Hydrophilic surface: 202.222

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.