MMsINC Database Search


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MMsINC code: MMs01329697

Type: Neutral
Formula: C₈H₁₂NO₄P

SMILES:

P(O)(O)(=O)C(N)c1cc(OC)ccc1

InChI:

InChI=1/C8H12NO4P/c1-13-7-4-2-3-6(5-7)8(9)14(10,11)12/h2-5,8H,9H2,1H3,(H2,10,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7277 kcal/mol

Physical Properties
Molecular Weight: 217.161 g/mol	logS: -0.31139	SlogP: -0.1445	Reactive groups: 0

Topological Properties
Globularity: 0.103449	Sterimol/B1: 3.16655	Sterimol/B2: 3.26587	Sterimol/B3: 3.67702
Sterimol/B4: 5.10689	Sterimol/L: 12.5

Surface and Volume Properties
Accessible surface: 399.565	Positive charged surface: 257.077	Negative charged surface: 142.488	Volume: 186.75
Hydrophobic surface: 213.59	Hydrophilic surface: 185.975

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.