MMsINC Database Search


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MMsINC code: MMs03201290

Type: Neutral
Formula: C₆H₁₂NO₆P

SMILES:

P(O)(O)(=O)CC(=O)CCC(N)C(O)=O

InChI:

InChI=1/C6H12NO6P/c7-5(6(9)10)2-1-4(8)3-14(11,12)13/h5H,1-3,7H2,(H,9,10)(H2,11,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.8798 kcal/mol

Physical Properties
Molecular Weight: 225.137 g/mol	logS: 0.97674	SlogP: -2.1449	Reactive groups: 1

Topological Properties
Globularity: 0.0804487	Sterimol/B1: 3.26719	Sterimol/B2: 3.34936	Sterimol/B3: 3.44206
Sterimol/B4: 3.9956	Sterimol/L: 13.5009

Surface and Volume Properties
Accessible surface: 411.354	Positive charged surface: 244	Negative charged surface: 167.354	Volume: 179.5
Hydrophobic surface: 108.805	Hydrophilic surface: 302.549

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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.