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MMsINC code: MMs03362019

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

OC(=O)c1ccccc1NC(=O)C(CC(O)=O)C

InChI:

InChI=1/C12H13NO5/c1-7(6-10(14)15)11(16)13-9-5-3-2-4-8(9)12(17)18/h2-5,7H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7281 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.51782	SlogP: 1.4341	Reactive groups: 0

Topological Properties
Globularity: 0.025279	Sterimol/B1: 2.55927	Sterimol/B2: 3.26522	Sterimol/B3: 3.488
Sterimol/B4: 6.34209	Sterimol/L: 14.3816

Surface and Volume Properties
Accessible surface: 454.871	Positive charged surface: 272.886	Negative charged surface: 181.985	Volume: 222.25
Hydrophobic surface: 235.466	Hydrophilic surface: 219.405

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

MMs03362020
PUBCHEM-ZINC05729898