MMsINC Database Search


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MMsINC code: MMs03537952

Type: Neutral
Formula: C₉H₁₂NO₇P

SMILES:

P(Oc1cc(ccc1O)CC(N)C(O)=O)(O)(O)=O

InChI:

InChI=1/C9H12NO7P/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H2,14,15,16)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.95468 kcal/mol

Physical Properties
Molecular Weight: 277.169 g/mol	logS: -0.23794	SlogP: -1.25213	Reactive groups: 0

Topological Properties
Globularity: 0.0967211	Sterimol/B1: 2.9766	Sterimol/B2: 2.98506	Sterimol/B3: 3.7712
Sterimol/B4: 6.36848	Sterimol/L: 12.8487

Surface and Volume Properties
Accessible surface: 456.847	Positive charged surface: 259.13	Negative charged surface: 197.717	Volume: 218.375
Hydrophobic surface: 130.575	Hydrophilic surface: 326.272

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.