MMsINC Database Search


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MMsINC code: MMs02623818

Type: Neutral
Formula: C₈H₁₂NO₃P

SMILES:

P(O)(O)(=O)C(N)(C)c1ccccc1

InChI:

InChI=1/C8H12NO3P/c1-8(9,13(10,11)12)7-5-3-2-4-6-7/h2-6H,9H2,1H3,(H2,10,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.255 kcal/mol

Physical Properties
Molecular Weight: 201.162 g/mol	logS: -0.76345	SlogP: 0.237	Reactive groups: 0

Topological Properties
Globularity: 0.265474	Sterimol/B1: 2.18502	Sterimol/B2: 2.79748	Sterimol/B3: 4.70917
Sterimol/B4: 5.23673	Sterimol/L: 11.0716

Surface and Volume Properties
Accessible surface: 373.519	Positive charged surface: 206.698	Negative charged surface: 166.821	Volume: 177.5
Hydrophobic surface: 198.884	Hydrophilic surface: 174.635

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