MMsINC Database Search


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MMsINC code: MMs03779762

Type: Neutral
Formula: C₁₀H₁₄FN₂O₆P

SMILES:

P(O)(O)(=O)CC1OC(N2C=C(C)C(=O)NC2=O)CC1F

InChI:

InChI=1/C10H14FN2O6P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(19-8)4-20(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-41.6414 kcal/mol

Physical Properties
Molecular Weight: 308.202 g/mol	logS: -0.35216	SlogP: -0.5775	Reactive groups: 0

Topological Properties
Globularity: 0.126565	Sterimol/B1: 2.53777	Sterimol/B2: 4.20544	Sterimol/B3: 4.67746
Sterimol/B4: 4.86515	Sterimol/L: 13.8444

Surface and Volume Properties
Accessible surface: 482.335	Positive charged surface: 275.585	Negative charged surface: 206.75	Volume: 238.875
Hydrophobic surface: 210.72	Hydrophilic surface: 271.615

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

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.