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MMsINC code: MMs00829271

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

OC(=O)CCC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C12H13NO4/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12(16)17/h2-5H,6-7H2,1H3,(H,13,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0367 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.65892	SlogP: 1.6925	Reactive groups: 0

Topological Properties
Globularity: 0.0183369	Sterimol/B1: 2.5691	Sterimol/B2: 3.06876	Sterimol/B3: 3.81972
Sterimol/B4: 3.94025	Sterimol/L: 16.7323

Surface and Volume Properties
Accessible surface: 458.284	Positive charged surface: 275.003	Negative charged surface: 183.281	Volume: 217.5
Hydrophobic surface: 276.022	Hydrophilic surface: 182.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs00829272
CHEMDIV-ZINC00028116