MMsINC Database Search


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MMsINC code: MMs00766876

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)CC(N(C)C)C(O)=O

InChI:

InChI=1/C13H18N2O4/c1-15(2)10(13(17)18)8-12(16)14-9-6-4-5-7-11(9)19-3/h4-7,10H,8H2,1-3H3,(H,14,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.034 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.413	SlogP: 1.0386	Reactive groups: 0

Topological Properties
Globularity: 0.0535649	Sterimol/B1: 2.5533	Sterimol/B2: 3.66595	Sterimol/B3: 4.20792
Sterimol/B4: 6.03746	Sterimol/L: 13.4581

Surface and Volume Properties
Accessible surface: 494.752	Positive charged surface: 376.984	Negative charged surface: 117.768	Volume: 251.875
Hydrophobic surface: 380.726	Hydrophilic surface: 114.026

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