MMsINC Database Search


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MMsINC code: MMs01328107

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-13(14-8-4-2-5-9-14)18-16(19)12-21-17(20)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4563 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.03429	SlogP: 2.8163	Reactive groups: 0

Topological Properties
Globularity: 0.0391538	Sterimol/B1: 2.20392	Sterimol/B2: 2.4732	Sterimol/B3: 5.23778
Sterimol/B4: 5.54761	Sterimol/L: 18.2561

Surface and Volume Properties
Accessible surface: 558.847	Positive charged surface: 320.202	Negative charged surface: 238.645	Volume: 280.375
Hydrophobic surface: 459.443	Hydrophilic surface: 99.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.