MMsINC Database Search


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MMsINC code: MMs01494264

Type: Neutral
Formula: C₁₃H₂₀N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)NC(C(C)C)C

InChI:

InChI=1/C13H20N2O3/c1-9(2)10(3)14-12(16)8-18-13(17)11-6-5-7-15(11)4/h5-7,9-10H,8H2,1-4H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1059 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -1.48729	SlogP: 1.7018	Reactive groups: 0

Topological Properties
Globularity: 0.0544719	Sterimol/B1: 3.29344	Sterimol/B2: 3.32266	Sterimol/B3: 4.1447
Sterimol/B4: 4.65676	Sterimol/L: 16.7743

Surface and Volume Properties
Accessible surface: 514.182	Positive charged surface: 346.338	Negative charged surface: 167.844	Volume: 257.5
Hydrophobic surface: 355.045	Hydrophilic surface: 159.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.