MMsINC Database Search


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MMsINC code: MMs03321784

Type: Neutral
Formula: C₁₃H₁₈N₂O₅

SMILES:

O(CC(O)CNC(CC(=O)N)C(O)=O)c1ccccc1

InChI:

InChI=1/C13H18N2O5/c14-12(17)6-11(13(18)19)15-7-9(16)8-20-10-4-2-1-3-5-10/h1-5,9,11,15-16H,6-8H2,(H2,14,17)(H,18,19)/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6847 kcal/mol

Physical Properties
Molecular Weight: 282.296 g/mol	logS: -1.15598	SlogP: -0.6555	Reactive groups: 0

Topological Properties
Globularity: 0.0596339	Sterimol/B1: 3.03827	Sterimol/B2: 4.49467	Sterimol/B3: 4.77052
Sterimol/B4: 4.93639	Sterimol/L: 16.3734

Surface and Volume Properties
Accessible surface: 536.351	Positive charged surface: 346.248	Negative charged surface: 190.103	Volume: 260.5
Hydrophobic surface: 297.969	Hydrophilic surface: 238.382

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.