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MMsINC code: MMs03409687

Type: Ionized
Formula: C₁₅H₁₉NO₅P-

SMILES:

P(OCC)(OCC)(=O)C(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C15H20NO5P/c1-3-20-22(19,21-4-2)14(15(17)18)9-11-10-16-13-8-6-5-7-12(11)13/h5-8,10,14,16H,3-4,9H2,1-2H3,(H,17,18)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.8641 kcal/mol

Physical Properties
Molecular Weight: 324.293 g/mol	logS: -2.64136	SlogP: 1.02477	Reactive groups: 0

Topological Properties
Globularity: 0.15058	Sterimol/B1: 2.44232	Sterimol/B2: 2.82145	Sterimol/B3: 5.60453
Sterimol/B4: 8.57364	Sterimol/L: 13.8279

Surface and Volume Properties
Accessible surface: 557.653	Positive charged surface: 339.07	Negative charged surface: 214.233	Volume: 299
Hydrophobic surface: 386.418	Hydrophilic surface: 171.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03409686
PUBCHEM-ZINC05839102