MMsINC Database Search


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MMsINC code: MMs00237827

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(Cc1ccc(NC(=O)CCC(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C17H17NO4/c19-16(10-11-17(20)21)18-14-8-6-13(7-9-14)12-22-15-4-2-1-3-5-15/h1-9H,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)=48.2576 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.42538	SlogP: 2.0006	Reactive groups: 0

Topological Properties
Globularity: 0.0408416	Sterimol/B1: 2.97686	Sterimol/B2: 2.98085	Sterimol/B3: 3.72219
Sterimol/B4: 4.23923	Sterimol/L: 20.5805

Surface and Volume Properties
Accessible surface: 578.122	Positive charged surface: 318.549	Negative charged surface: 259.574	Volume: 285.375
Hydrophobic surface: 427.054	Hydrophilic surface: 151.068

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

search links for this molecule:

Parent related molecule:

MMs00237826
ASINEX-ZINC01332314