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MMsINC code: MMs03252860

Type: Ionized
Formula: C₁₄H₁₉NO₆P-

SMILES:

P(Oc1ccc(NC(=O)CCC(=O)[O-])cc1)(OC(C)C)(=O)C

InChI:

InChI=1/C14H20NO6P/c1-10(2)20-22(3,19)21-12-6-4-11(5-7-12)15-13(16)8-9-14(17)18/h4-7,10H,8-9H2,1-3H3,(H,15,16)(H,17,18)/p-1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7828 kcal/mol

Physical Properties
Molecular Weight: 328.281 g/mol	logS: -2.1901	SlogP: 0.7117	Reactive groups: 0

Topological Properties
Globularity: 0.038505	Sterimol/B1: 2.25207	Sterimol/B2: 3.35474	Sterimol/B3: 5.47283
Sterimol/B4: 5.89684	Sterimol/L: 18.5639

Surface and Volume Properties
Accessible surface: 583.849	Positive charged surface: 340.234	Negative charged surface: 243.615	Volume: 297.5
Hydrophobic surface: 352.403	Hydrophilic surface: 231.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03252859
PUBCHEM-ZINC05381389