MMsINC Database Search


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MMsINC code: MMs02263099

Type: Neutral
Formula: C₁₄H₁₂NO₆P

SMILES:

P(Oc1ccc(cc1)C(O)=O)(Oc1ccc(cc1)C(O)=O)N

InChI:

InChI=1/C14H12NO6P/c15-22(20-11-5-1-9(2-6-11)13(16)17)21-12-7-3-10(4-8-12)14(18)19/h1-8H,15H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5972 kcal/mol

Physical Properties
Molecular Weight: 321.225 g/mol	logS: -3.18974	SlogP: 2.7264	Reactive groups: 1

Topological Properties
Globularity: 0.03983	Sterimol/B1: 2.84425	Sterimol/B2: 2.85038	Sterimol/B3: 3.57945
Sterimol/B4: 5.04285	Sterimol/L: 17.7987

Surface and Volume Properties
Accessible surface: 529.812	Positive charged surface: 300.994	Negative charged surface: 228.819	Volume: 271.5
Hydrophobic surface: 291.216	Hydrophilic surface: 238.596

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02263100
NCID-ZINC01612864