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MMsINC code: MMs03311616

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(O)=O)CC

InChI:

InChI=1/C13H17NO4/c1-2-18-9-12(15)14-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3081 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.05817	SlogP: 0.83497	Reactive groups: 0

Topological Properties
Globularity: 0.0998812	Sterimol/B1: 2.72744	Sterimol/B2: 4.29094	Sterimol/B3: 4.85295
Sterimol/B4: 6.86796	Sterimol/L: 13.6726

Surface and Volume Properties
Accessible surface: 507.379	Positive charged surface: 323.556	Negative charged surface: 183.823	Volume: 244.875
Hydrophobic surface: 352.602	Hydrophilic surface: 154.777

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03311617
PUBCHEM-ZINC05575710