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MMsINC code: MMs00912945

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

OC(=O)c1ccc(NC(=O)CCC(C(O)=O)C)cc1

InChI:

InChI=1/C13H15NO5/c1-8(12(16)17)2-7-11(15)14-10-5-3-9(4-6-10)13(18)19/h3-6,8H,2,7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8804 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.71959	SlogP: 1.8242	Reactive groups: 0

Topological Properties
Globularity: 0.0206843	Sterimol/B1: 2.55217	Sterimol/B2: 3.01389	Sterimol/B3: 3.53443
Sterimol/B4: 5.14426	Sterimol/L: 16.8471

Surface and Volume Properties
Accessible surface: 497.25	Positive charged surface: 303.357	Negative charged surface: 193.892	Volume: 240.375
Hydrophobic surface: 246.552	Hydrophilic surface: 250.698

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00912946
CHEMDIV-ZINC03639725