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MMsINC code: MMs00451737

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)NC(C(O)=O)C

InChI:

InChI=1/C13H18N2O4/c1-9(12(16)17)15-13(18)14-8-7-10-3-5-11(19-2)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1611 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.80713	SlogP: 1.00997	Reactive groups: 1

Topological Properties
Globularity: 0.0360865	Sterimol/B1: 2.08072	Sterimol/B2: 2.94706	Sterimol/B3: 3.5676
Sterimol/B4: 5.72301	Sterimol/L: 18.6569

Surface and Volume Properties
Accessible surface: 531.815	Positive charged surface: 364.563	Negative charged surface: 167.252	Volume: 256.875
Hydrophobic surface: 346.544	Hydrophilic surface: 185.271

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00451738
AURORAFEINCHEMIE-ZINC02152633