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MMsINC code: MMs02687339

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)CCCc1ccccc1

InChI:

InChI=1/C17H17NO3/c19-16(12-6-9-13-7-2-1-3-8-13)18-15-11-5-4-10-14(15)17(20)21/h1-5,7-8,10-11H,6,9,12H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7367 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.78288	SlogP: 3.34617	Reactive groups: 0

Topological Properties
Globularity: 0.0436119	Sterimol/B1: 3.34435	Sterimol/B2: 4.07124	Sterimol/B3: 4.22492
Sterimol/B4: 5.33802	Sterimol/L: 16.8406

Surface and Volume Properties
Accessible surface: 540.95	Positive charged surface: 323.933	Negative charged surface: 217.017	Volume: 277.625
Hydrophobic surface: 423.849	Hydrophilic surface: 117.101

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

MMs02687340
PUBCHEM-ZINC00462020