MMsINC Database Search


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MMsINC code: MMs02498301

Type: Neutral
Formula: C₉H₁₁FN₂O₄

SMILES:

FC1CC(OC1N1C=CC(=O)NC1=O)CO

InChI:

InChI=1/C9H11FN2O4/c10-6-3-5(4-13)16-8(6)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3744 kcal/mol

Physical Properties
Molecular Weight: 230.195 g/mol	logS: -0.80219	SlogP: -0.0828	Reactive groups: 0

Topological Properties
Globularity: 0.0691369	Sterimol/B1: 2.53174	Sterimol/B2: 2.88817	Sterimol/B3: 3.34252
Sterimol/B4: 6.11246	Sterimol/L: 12.3648

Surface and Volume Properties
Accessible surface: 396.859	Positive charged surface: 249.103	Negative charged surface: 147.755	Volume: 189.875
Hydrophobic surface: 196.728	Hydrophilic surface: 200.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.