MMsINC Database Search


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MMsINC code: MMs03779758

Type: Neutral
Formula: C₁₀H₁₄FN₂O₆P

SMILES:

[PH](OCC1OC(N2C=C(C)C(=O)NC2=O)CC1F)(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.57945 kcal/mol

Physical Properties
Molecular Weight: 308.202 g/mol	logS: -1.30867	SlogP: -0.3566	Reactive groups: 0

Topological Properties
Globularity: 0.100565	Sterimol/B1: 2.30251	Sterimol/B2: 4.15312	Sterimol/B3: 4.52682
Sterimol/B4: 5.56123	Sterimol/L: 14.6955

Surface and Volume Properties
Accessible surface: 499.73	Positive charged surface: 266.393	Negative charged surface: 233.337	Volume: 241.875
Hydrophobic surface: 240.41	Hydrophilic surface: 259.32

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.