MMsINC Database Search


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MMsINC code: MMs03779760

Type: Neutral
Formula: C₁₁H₁₆FN₂O₆P

SMILES:

P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1F)(O)(=O)C

InChI:

InChI=1/C11H16FN2O6P/c1-6-4-14(11(16)13-10(6)15)9-3-7(12)8(20-9)5-19-21(2,17)18/h4,7-9H,3,5H2,1-2H3,(H,17,18)(H,13,15,16)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.57875 kcal/mol

Physical Properties
Molecular Weight: 322.229 g/mol	logS: -0.69734	SlogP: 0.0766	Reactive groups: 0

Topological Properties
Globularity: 0.0979943	Sterimol/B1: 2.20633	Sterimol/B2: 3.63921	Sterimol/B3: 4.89714
Sterimol/B4: 6.15226	Sterimol/L: 15.2229

Surface and Volume Properties
Accessible surface: 529.1	Positive charged surface: 309.76	Negative charged surface: 219.34	Volume: 260
Hydrophobic surface: 271.543	Hydrophilic surface: 257.557

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.