MMsINC Database Search


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MMsINC code: MMs00702792

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C(=O)C(NC(=O)C)C(O)c1cc(N)ccc1)CC

InChI:

InChI=1/C13H18N2O4/c1-3-19-13(18)11(15-8(2)16)12(17)9-5-4-6-10(14)7-9/h4-7,11-12,17H,3,14H2,1-2H3,(H,15,16)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5485 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.79209	SlogP: 0.4655	Reactive groups: 0

Topological Properties
Globularity: 0.0607957	Sterimol/B1: 2.9325	Sterimol/B2: 3.17312	Sterimol/B3: 4.06001
Sterimol/B4: 6.85832	Sterimol/L: 14.9045

Surface and Volume Properties
Accessible surface: 496.819	Positive charged surface: 328.283	Negative charged surface: 168.535	Volume: 254.125
Hydrophobic surface: 323.405	Hydrophilic surface: 173.414

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.