MMsINC Database Search


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MMsINC code: MMs02714235

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C([O-])c1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C17H17NO3/c1-2-15(12-6-4-3-5-7-12)16(19)18-14-10-8-13(9-11-14)17(20)21/h3-11,15H,2H2,1H3,(H,18,19)(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4554 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.36318	SlogP: 2.1824	Reactive groups: 0

Topological Properties
Globularity: 0.107436	Sterimol/B1: 2.47522	Sterimol/B2: 2.88393	Sterimol/B3: 4.85264
Sterimol/B4: 7.48672	Sterimol/L: 14.7658

Surface and Volume Properties
Accessible surface: 532.391	Positive charged surface: 284.676	Negative charged surface: 247.714	Volume: 279.5
Hydrophobic surface: 391.957	Hydrophilic surface: 140.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02714234
PUBCHEM-ZINC00621069