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MMsINC code: MMs03263216

Type: Neutral
Formula: C₁₅H₁₅NO₄

SMILES:

O(C(=O)c1ccccc1)Cc1c([O-])c([nH+]cc1CO)C

InChI:

InChI=1/C15H15NO4/c1-10-14(18)13(12(8-17)7-16-10)9-20-15(19)11-5-3-2-4-6-11/h2-7,17-18H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4855 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -2.23489	SlogP: 2.33502	Reactive groups: 0

Topological Properties
Globularity: 0.12009	Sterimol/B1: 2.2836	Sterimol/B2: 4.04917	Sterimol/B3: 4.17213
Sterimol/B4: 8.15588	Sterimol/L: 14.4282

Surface and Volume Properties
Accessible surface: 511.991	Positive charged surface: 318.648	Negative charged surface: 193.343	Volume: 257.75
Hydrophobic surface: 346.062	Hydrophilic surface: 165.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
Chiral centers: 0

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: no related molecules available.