MMsINC Database Search


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MMsINC code: MMs03785017

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)[O-])c1cc(NC(=O)CCc2ccccc2)ccc1

InChI:

InChI=1/C17H17NO4/c19-16(10-9-13-5-2-1-3-6-13)18-14-7-4-8-15(11-14)22-12-17(20)21/h1-8,11H,9-10,12H2,(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)=60.3362 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.60493	SlogP: 1.38657	Reactive groups: 0

Topological Properties
Globularity: 0.0369555	Sterimol/B1: 3.31432	Sterimol/B2: 3.62123	Sterimol/B3: 3.70513
Sterimol/B4: 6.11529	Sterimol/L: 18.2598

Surface and Volume Properties
Accessible surface: 577.038	Positive charged surface: 315.326	Negative charged surface: 261.712	Volume: 288.25
Hydrophobic surface: 424.849	Hydrophilic surface: 152.189

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

MMs03785016
PUBCHEM-ZINC06529419