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MMsINC code: MMs01972485

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)c1cc(NC(=O)CCC)ccc1

InChI:

InChI=1/C11H13NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8034 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.28072	SlogP: 2.1234	Reactive groups: 0

Topological Properties
Globularity: 0.0235866	Sterimol/B1: 2.84497	Sterimol/B2: 2.86305	Sterimol/B3: 4.03515
Sterimol/B4: 5.08081	Sterimol/L: 13.5744

Surface and Volume Properties
Accessible surface: 430.68	Positive charged surface: 277.79	Negative charged surface: 152.89	Volume: 200.625
Hydrophobic surface: 270.459	Hydrophilic surface: 160.221

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

MMs01972486
IFLAB-ZINC00064981