MMsINC Database Search


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MMsINC code: MMs00260077

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

o1cccc1CN1CCNC(=O)C1CC(OCC)=O

InChI:

InChI=1/C13H18N2O4/c1-2-18-12(16)8-11-13(17)14-5-6-15(11)9-10-4-3-7-19-10/h3-4,7,11H,2,5-6,8-9H2,1H3,(H,14,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8713 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.94661	SlogP: 0.7996	Reactive groups: 1

Topological Properties
Globularity: 0.187049	Sterimol/B1: 3.43915	Sterimol/B2: 4.03194	Sterimol/B3: 4.60802
Sterimol/B4: 6.56908	Sterimol/L: 12.9725

Surface and Volume Properties
Accessible surface: 490.667	Positive charged surface: 335.743	Negative charged surface: 154.925	Volume: 253.5
Hydrophobic surface: 372.297	Hydrophilic surface: 118.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00260078
ASINEX-ZINC01926650