MMsINC Database Search


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MMsINC code: MMs03438106

Type: Neutral
Formula: C₁₂H₁₉O₄P

SMILES:

P(OCC)(OCC)(=O)C(O)c1ccc(cc1)C

InChI:

InChI=1/C12H19O4P/c1-4-15-17(14,16-5-2)12(13)11-8-6-10(3)7-9-11/h6-9,12-13H,4-5H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6278 kcal/mol

Physical Properties
Molecular Weight: 258.254 g/mol	logS: -2.18581	SlogP: 2.27732	Reactive groups: 0

Topological Properties
Globularity: 0.0986096	Sterimol/B1: 2.24056	Sterimol/B2: 3.37718	Sterimol/B3: 4.04191
Sterimol/B4: 7.41831	Sterimol/L: 15.0217

Surface and Volume Properties
Accessible surface: 501.947	Positive charged surface: 327.057	Negative charged surface: 174.89	Volume: 251.125
Hydrophobic surface: 391.2	Hydrophilic surface: 110.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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.