MMsINC Database Search


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MMsINC code: MMs02082955

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCCO)cc1)C

InChI:

InChI=1/C12H14N2O5/c1-19-12(18)8-2-4-9(5-3-8)14-11(17)10(16)13-6-7-15/h2-5,15H,6-7H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7355 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -1.93873	SlogP: -0.4798	Reactive groups: 0

Topological Properties
Globularity: 0.0201771	Sterimol/B1: 2.85612	Sterimol/B2: 3.12916	Sterimol/B3: 3.15552
Sterimol/B4: 4.46002	Sterimol/L: 18.1165

Surface and Volume Properties
Accessible surface: 507.587	Positive charged surface: 356.987	Negative charged surface: 150.6	Volume: 240.375
Hydrophobic surface: 320.847	Hydrophilic surface: 186.74

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.