MMsINC Database Search


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MMsINC code: MMs02988798

Type: Neutral
Formula: C₁₂H₁₆N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)C(=O)NCCO

InChI:

InChI=1/C12H16N2O5/c1-18-8-3-4-10(19-2)9(7-8)14-12(17)11(16)13-5-6-15/h3-4,7,15H,5-6H2,1-2H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.912 kcal/mol

Physical Properties
Molecular Weight: 268.269 g/mol	logS: -1.65776	SlogP: -0.2492	Reactive groups: 0

Topological Properties
Globularity: 0.025269	Sterimol/B1: 2.57124	Sterimol/B2: 2.85437	Sterimol/B3: 3.28461
Sterimol/B4: 9.2334	Sterimol/L: 14.8207

Surface and Volume Properties
Accessible surface: 518.438	Positive charged surface: 400.389	Negative charged surface: 118.049	Volume: 245.375
Hydrophobic surface: 359.035	Hydrophilic surface: 159.403

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.