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MMsINC code: MMs02947683

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

OC(=O)c1cc(cc(NC(=O)C(CC)C)c1)C(O)=O

InChI:

InChI=1/C13H15NO5/c1-3-7(2)11(15)14-10-5-8(12(16)17)4-9(6-10)13(18)19/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9827 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.45189	SlogP: 2.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0482337	Sterimol/B1: 2.62602	Sterimol/B2: 4.03844	Sterimol/B3: 5.10545
Sterimol/B4: 5.21666	Sterimol/L: 14.8874

Surface and Volume Properties
Accessible surface: 492.837	Positive charged surface: 300.843	Negative charged surface: 191.994	Volume: 241.875
Hydrophobic surface: 225.625	Hydrophilic surface: 267.212

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

MMs02947684
PUBCHEM-ZINC02868684