MMsINC Database Search


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MMsINC code: MMs03022335

Type: Neutral
Formula: C₁₂H₁₈N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CCNC(=O)N

InChI:

InChI=1/C12H18N2O4/c1-16-9-6-8(4-5-14-12(13)15)7-10(17-2)11(9)18-3/h6-7H,4-5H2,1-3H3,(H3,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0216 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -1.69083	SlogP: 0.92317	Reactive groups: 0

Topological Properties
Globularity: 0.0517919	Sterimol/B1: 2.35071	Sterimol/B2: 3.24628	Sterimol/B3: 3.36653
Sterimol/B4: 9.50828	Sterimol/L: 15.4913

Surface and Volume Properties
Accessible surface: 507.229	Positive charged surface: 418.97	Negative charged surface: 88.2595	Volume: 243.75
Hydrophobic surface: 352.672	Hydrophilic surface: 154.557

Pharmacophoric Properties
Hydrogen bond donors: 2	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.