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MMsINC code: MMs01854254

Type: Ionized
Formula: C₁₄H₁₈O₅P-

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)/p-1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4484 kcal/mol

Physical Properties
Molecular Weight: 297.267 g/mol	logS: -2.40989	SlogP: 0.64067	Reactive groups: 0

Topological Properties
Globularity: 0.174038	Sterimol/B1: 2.31597	Sterimol/B2: 4.02809	Sterimol/B3: 4.29957
Sterimol/B4: 8.29483	Sterimol/L: 14.1038

Surface and Volume Properties
Accessible surface: 515.533	Positive charged surface: 323.052	Negative charged surface: 192.481	Volume: 271.625
Hydrophobic surface: 390.062	Hydrophilic surface: 125.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01854253
IBS-ZINC02408064