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MMsINC code: MMs01854257

Type: Neutral
Formula: C₁₄H₁₉O₅P

SMILES:

P(OCC)(OCC)(=O)C1Cc2c(cccc2)C1C(O)=O

InChI:

InChI=1/C14H19O5P/c1-3-18-20(17,19-4-2)12-9-10-7-5-6-8-11(10)13(12)14(15)16/h5-8,12-13H,3-4,9H2,1-2H3,(H,15,16)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8685 kcal/mol

Physical Properties
Molecular Weight: 298.275 g/mol	logS: -2.14944	SlogP: 1.97537	Reactive groups: 0

Topological Properties
Globularity: 0.237925	Sterimol/B1: 2.44361	Sterimol/B2: 3.98057	Sterimol/B3: 5.9335
Sterimol/B4: 7.63969	Sterimol/L: 14.4576

Surface and Volume Properties
Accessible surface: 533.289	Positive charged surface: 344.27	Negative charged surface: 189.02	Volume: 276.125
Hydrophobic surface: 382.125	Hydrophilic surface: 151.164

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

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

MMs01854258
IBS-ZINC02408066