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MMsINC code: MMs00830346

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)CCC(=O)Nc1ccccc1C

InChI:

InChI=1/C11H13NO3/c1-8-4-2-3-5-9(8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3007 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.50712	SlogP: 1.79832	Reactive groups: 0

Topological Properties
Globularity: 0.021964	Sterimol/B1: 1.969	Sterimol/B2: 2.65313	Sterimol/B3: 2.86212
Sterimol/B4: 6.81615	Sterimol/L: 14.3618

Surface and Volume Properties
Accessible surface: 424.351	Positive charged surface: 262.102	Negative charged surface: 162.249	Volume: 198.625
Hydrophobic surface: 294.286	Hydrophilic surface: 130.065

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00830347
CHEMDIV-ZINC00065323