MMsINC Database Search


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MMsINC code: MMs00596200

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(C(=O)NCc1cc(ccc1)CNC(OC)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.5561 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.83078	SlogP: 1.9314	Reactive groups: 0

Topological Properties
Globularity: 0.0451553	Sterimol/B1: 2.46949	Sterimol/B2: 2.7796	Sterimol/B3: 3.7806
Sterimol/B4: 7.24267	Sterimol/L: 17.1358

Surface and Volume Properties
Accessible surface: 513.378	Positive charged surface: 387.163	Negative charged surface: 126.215	Volume: 240.75
Hydrophobic surface: 366.634	Hydrophilic surface: 146.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.