MMsINC Database Search


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MMsINC code: MMs02638493

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C([O-])c1ccc(NC(=O)CCCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6985 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.04333	SlogP: 2.01147	Reactive groups: 0

Topological Properties
Globularity: 0.0353873	Sterimol/B1: 2.96745	Sterimol/B2: 3.63314	Sterimol/B3: 3.65068
Sterimol/B4: 4.84965	Sterimol/L: 19.208

Surface and Volume Properties
Accessible surface: 551.981	Positive charged surface: 297.879	Negative charged surface: 254.102	Volume: 277.625
Hydrophobic surface: 417.74	Hydrophilic surface: 134.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02638492
PUBCHEM-ZINC00198208