MMsINC Database Search


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MMsINC code: MMs02964159

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)C(=O)NCCO

InChI:

InChI=1/C12H16N2O4/c1-2-18-10-6-4-3-5-9(10)14-12(17)11(16)13-7-8-15/h3-6,15H,2,7-8H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5793 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.93459	SlogP: 0.1323	Reactive groups: 0

Topological Properties
Globularity: 0.0224276	Sterimol/B1: 1.969	Sterimol/B2: 2.78476	Sterimol/B3: 2.86573
Sterimol/B4: 8.67087	Sterimol/L: 14.7741

Surface and Volume Properties
Accessible surface: 504.813	Positive charged surface: 352.134	Negative charged surface: 152.679	Volume: 238.25
Hydrophobic surface: 335.809	Hydrophilic surface: 169.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.