MMsINC Database Search


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MMsINC code: MMs00747870

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)C(=O)NCC(O)C

InChI:

InChI=1/C13H18N2O4/c1-3-19-11-7-5-4-6-10(11)15-13(18)12(17)14-8-9(2)16/h4-7,9,16H,3,8H2,1-2H3,(H,14,17)(H,15,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2103 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -2.2618	SlogP: 0.5208	Reactive groups: 0

Topological Properties
Globularity: 0.0226732	Sterimol/B1: 1.969	Sterimol/B2: 2.73242	Sterimol/B3: 2.94386
Sterimol/B4: 8.80204	Sterimol/L: 15.6507

Surface and Volume Properties
Accessible surface: 532.067	Positive charged surface: 358.737	Negative charged surface: 173.33	Volume: 253
Hydrophobic surface: 346.239	Hydrophilic surface: 185.828

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.