MMsINC Database Search


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MMsINC code: MMs02284784

Type: Ionized
Formula: C₁₃H₁₃NO₅P-

SMILES:

P(OC)(OC)(=O)\C(=C/c1c2c([nH]c1)cccc2)\C(=O)[O-]

InChI:

InChI=1/C13H14NO5P/c1-18-20(17,19-2)12(13(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-8,14H,1-2H3,(H,15,16)/p-1/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.62185 kcal/mol

Physical Properties
Molecular Weight: 294.223 g/mol	logS: -2.49684	SlogP: 0.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0818533	Sterimol/B1: 2.43638	Sterimol/B2: 3.41015	Sterimol/B3: 6.02356
Sterimol/B4: 6.36385	Sterimol/L: 13.396

Surface and Volume Properties
Accessible surface: 501.125	Positive charged surface: 296.207	Negative charged surface: 200.097	Volume: 253.75
Hydrophobic surface: 356.048	Hydrophilic surface: 145.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs02284783
NCID-ZINC01643270