MMsINC Database Search


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MMsINC code: MMs02143045

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(c1ccc(NC(=O)CCCC(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C17H17NO4/c19-16(7-4-8-17(20)21)18-13-9-11-15(12-10-13)22-14-5-2-1-3-6-14/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)=51.9514 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.59158	SlogP: 2.3376	Reactive groups: 0

Topological Properties
Globularity: 0.0369227	Sterimol/B1: 2.62116	Sterimol/B2: 3.34474	Sterimol/B3: 4.07362
Sterimol/B4: 6.33506	Sterimol/L: 19.3414

Surface and Volume Properties
Accessible surface: 565.875	Positive charged surface: 318.997	Negative charged surface: 246.878	Volume: 286
Hydrophobic surface: 421.926	Hydrophilic surface: 143.949

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

search links for this molecule:

Parent related molecule:

MMs02143044
MAYBRIDGE-ZINC00156156