MMsINC Database Search


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MMsINC code: MMs00621542

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)c1cc(NC(=O)CCCc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2477 kcal/mol

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

Topological Properties
Globularity: 0.0451478	Sterimol/B1: 3.32135	Sterimol/B2: 3.86797	Sterimol/B3: 4.07204
Sterimol/B4: 5.73979	Sterimol/L: 16.5202

Surface and Volume Properties
Accessible surface: 548.694	Positive charged surface: 329.002	Negative charged surface: 219.691	Volume: 278.75
Hydrophobic surface: 410.917	Hydrophilic surface: 137.777

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

MMs00621543
CHEMBRIDGE-ZINC00457447