MMsINC Database Search


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MMsINC code: MMs02110276

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C12H16N2O4/c1-18-10-4-2-9(3-5-10)12(17)14-8-11(16)13-6-7-15/h2-5,15H,6-8H2,1H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6707 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.55142	SlogP: -0.4665	Reactive groups: 0

Topological Properties
Globularity: 0.0122897	Sterimol/B1: 1.969	Sterimol/B2: 2.56272	Sterimol/B3: 2.76201
Sterimol/B4: 6.17143	Sterimol/L: 17.6079

Surface and Volume Properties
Accessible surface: 506.974	Positive charged surface: 362.287	Negative charged surface: 144.687	Volume: 237
Hydrophobic surface: 349.207	Hydrophilic surface: 157.767

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.