MMsINC Database Search


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MMsINC code: MMs02714259

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-2-13(12-8-4-3-5-9-12)16(19)18-15-11-7-6-10-14(15)17(20)21/h3-11,13H,2H2,1H3,(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2843 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.10273	SlogP: 3.5171	Reactive groups: 0

Topological Properties
Globularity: 0.0737366	Sterimol/B1: 2.39506	Sterimol/B2: 3.58901	Sterimol/B3: 3.98804
Sterimol/B4: 7.88539	Sterimol/L: 14.2131

Surface and Volume Properties
Accessible surface: 517.038	Positive charged surface: 308.617	Negative charged surface: 208.421	Volume: 275.625
Hydrophobic surface: 391.419	Hydrophilic surface: 125.619

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

MMs02714260
PUBCHEM-ZINC00621170