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MMsINC code: MMs03167563

Type: Neutral
Formula: C₁₄H₁₈N₂O₅

SMILES:

OC(=O)C(NC(=O)C(N)Cc1ccccc1)CCC(O)=O

InChI:

InChI=1/C14H18N2O5/c15-10(8-9-4-2-1-3-5-9)13(19)16-11(14(20)21)6-7-12(17)18/h1-5,10-11H,6-8,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7078 kcal/mol

Physical Properties
Molecular Weight: 294.307 g/mol	logS: -1.35921	SlogP: -0.00943	Reactive groups: 0

Topological Properties
Globularity: 0.0792929	Sterimol/B1: 3.02876	Sterimol/B2: 3.85279	Sterimol/B3: 4.83805
Sterimol/B4: 5.64647	Sterimol/L: 14.5774

Surface and Volume Properties
Accessible surface: 538.518	Positive charged surface: 319.455	Negative charged surface: 219.063	Volume: 271.875
Hydrophobic surface: 276.385	Hydrophilic surface: 262.133

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs03167564
PUBCHEM-ZINC04762006