MMsINC Database Search


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MMsINC code: MMs01087629

Type: Neutral
Formula: C₉H₁₁FN₂O₅

SMILES:

FC1C(O)C(OC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2659 kcal/mol

Physical Properties
Molecular Weight: 246.194 g/mol	logS: -0.39788	SlogP: -1.112	Reactive groups: 0

Topological Properties
Globularity: 0.166505	Sterimol/B1: 2.69036	Sterimol/B2: 3.8434	Sterimol/B3: 4.0809
Sterimol/B4: 4.2238	Sterimol/L: 12.0819

Surface and Volume Properties
Accessible surface: 407.269	Positive charged surface: 249.61	Negative charged surface: 157.659	Volume: 195.625
Hydrophobic surface: 164.283	Hydrophilic surface: 242.986

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.