MMsINC Database Search


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MMsINC code: MMs02611125

Type: Ionized
Formula: C₂₁H₂₂NO₄-

SMILES:

O(c1ccc(NC(=O)CC2(CCCC2)CC(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C21H23NO4/c23-19(14-21(15-20(24)25)12-4-5-13-21)22-16-8-10-18(11-9-16)26-17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-15H2,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4766 kcal/mol

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -5.55042	SlogP: 3.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0669571	Sterimol/B1: 2.74457	Sterimol/B2: 3.45475	Sterimol/B3: 4.55153
Sterimol/B4: 6.22099	Sterimol/L: 18.5728

Surface and Volume Properties
Accessible surface: 609.536	Positive charged surface: 363.822	Negative charged surface: 245.714	Volume: 342.875
Hydrophobic surface: 515.444	Hydrophilic surface: 94.092

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:

MMs02611124
PEAKDALE-ZINC01498903