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MMsINC code: MMs00839712

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

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

InChI:

InChI=1/C13H15NO5/c1-8(7-12(16)17)6-11(15)14-10-4-2-9(3-5-10)13(18)19/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2413 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.03304	SlogP: 1.8242	Reactive groups: 0

Topological Properties
Globularity: 0.0389166	Sterimol/B1: 2.04339	Sterimol/B2: 3.34717	Sterimol/B3: 4.40744
Sterimol/B4: 4.56625	Sterimol/L: 16.9207

Surface and Volume Properties
Accessible surface: 497.817	Positive charged surface: 306.109	Negative charged surface: 191.708	Volume: 241.75
Hydrophobic surface: 253.667	Hydrophilic surface: 244.15

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

MMs00839713
CHEMDIV-ZINC00206524