MMsINC Database Search


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MMsINC code: MMs01452990

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CC(=O)NCc1ccccc1)c1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4714 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.688	SlogP: 2.8508	Reactive groups: 0

Topological Properties
Globularity: 0.0305693	Sterimol/B1: 3.61745	Sterimol/B2: 3.61817	Sterimol/B3: 3.80562
Sterimol/B4: 4.61016	Sterimol/L: 19.1834

Surface and Volume Properties
Accessible surface: 563.278	Positive charged surface: 325.998	Negative charged surface: 237.281	Volume: 280.875
Hydrophobic surface: 455.645	Hydrophilic surface: 107.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.