MMsINC Database Search


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MMsINC code: MMs03782848

Type: Neutral
Formula: C₁₀H₁₃FN₂O₃

SMILES:

FC1(CC(N2C=CC(=O)NC2=O)CC1)CO

InChI:

InChI=1/C10H13FN2O3/c11-10(6-14)3-1-7(5-10)13-4-2-8(15)12-9(13)16/h2,4,7,14H,1,3,5-6H2,(H,12,15,16)/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6823 kcal/mol

Physical Properties
Molecular Weight: 228.223 g/mol	logS: -1.18236	SlogP: 0.7249	Reactive groups: 0

Topological Properties
Globularity: 0.140915	Sterimol/B1: 3.01435	Sterimol/B2: 3.15401	Sterimol/B3: 3.95176
Sterimol/B4: 4.23793	Sterimol/L: 12.9265

Surface and Volume Properties
Accessible surface: 401.589	Positive charged surface: 252.363	Negative charged surface: 149.226	Volume: 196.75
Hydrophobic surface: 225.833	Hydrophilic surface: 175.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.