MMsINC Database Search


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MMsINC code: MMs02141896

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)CC(CC(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO3/c19-16(18-15-9-5-2-6-10-15)11-14(12-17(20)21)13-7-3-1-4-8-13/h1-10,14H,11-12H2,(H,18,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3026 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.05058	SlogP: 3.2737	Reactive groups: 0

Topological Properties
Globularity: 0.154924	Sterimol/B1: 2.55222	Sterimol/B2: 3.63374	Sterimol/B3: 4.10391
Sterimol/B4: 9.08408	Sterimol/L: 14.2042

Surface and Volume Properties
Accessible surface: 528.493	Positive charged surface: 314.929	Negative charged surface: 213.564	Volume: 276.375
Hydrophobic surface: 409.319	Hydrophilic surface: 119.174

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02141897
MAYBRIDGE-ZINC00151739