MMsINC Database Search


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MMsINC code: MMs03098049

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(CCNC(CC(=O)Nc1ccccc1)C(O)=O)C

InChI:

InChI=1/C13H18N2O4/c1-19-8-7-14-11(13(17)18)9-12(16)15-10-5-3-2-4-6-10/h2-6,11,14H,7-9H2,1H3,(H,15,16)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8906 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.37431	SlogP: 0.7044	Reactive groups: 0

Topological Properties
Globularity: 0.103507	Sterimol/B1: 2.04228	Sterimol/B2: 3.00142	Sterimol/B3: 4.58073
Sterimol/B4: 9.69634	Sterimol/L: 12.9429

Surface and Volume Properties
Accessible surface: 527.45	Positive charged surface: 374.283	Negative charged surface: 153.167	Volume: 257
Hydrophobic surface: 397.726	Hydrophilic surface: 129.724

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: no related molecules available.