MMsINC Database Search


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MMsINC code: MMs01321276

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)NCCc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c19-16(18-11-10-13-6-2-1-3-7-13)12-22-15-9-5-4-8-14(15)17(20)21/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)=46.5034 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.66705	SlogP: 0.78777	Reactive groups: 0

Topological Properties
Globularity: 0.0178298	Sterimol/B1: 2.59863	Sterimol/B2: 2.99093	Sterimol/B3: 4.40182
Sterimol/B4: 5.15231	Sterimol/L: 17.5079

Surface and Volume Properties
Accessible surface: 542.898	Positive charged surface: 305.851	Negative charged surface: 237.047	Volume: 285.75
Hydrophobic surface: 435.364	Hydrophilic surface: 107.534

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:

MMs01321275
ENAMINE-ZINC03235085