MMsINC Database Search


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MMsINC code: MMs03539141

Type: Neutral
Formula: C₈H₁₂NO₄P

SMILES:

P(O)(O)(=O)C(N)Cc1ccc(O)cc1

InChI:

InChI=1/C8H12NO4P/c9-8(14(11,12)13)5-6-1-3-7(10)4-2-6/h1-4,8,10H,5,9H2,(H2,11,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5281 kcal/mol

Physical Properties
Molecular Weight: 217.161 g/mol	logS: 0.03947	SlogP: -0.67303	Reactive groups: 0

Topological Properties
Globularity: 0.149638	Sterimol/B1: 2.39659	Sterimol/B2: 2.51951	Sterimol/B3: 3.63386
Sterimol/B4: 5.53763	Sterimol/L: 11.539

Surface and Volume Properties
Accessible surface: 382.692	Positive charged surface: 237.752	Negative charged surface: 144.94	Volume: 183.375
Hydrophobic surface: 168.929	Hydrophilic surface: 213.763

Pharmacophoric Properties
Hydrogen bond donors: 5	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.