MMsINC Database Search


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MMsINC code: MMs00913560

Type: Ionized
Formula: C₁₉H₁₈NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)CC(CC(=O)[O-])c2ccccc2)cc1)C

InChI:

InChI=1/C19H19NO5/c1-25-19(24)14-7-9-16(10-8-14)20-17(21)11-15(12-18(22)23)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3,(H,20,21)(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6363 kcal/mol

Physical Properties
Molecular Weight: 340.355 g/mol	logS: -3.69276	SlogP: 1.7256	Reactive groups: 0

Topological Properties
Globularity: 0.0425847	Sterimol/B1: 3.69789	Sterimol/B2: 3.84985	Sterimol/B3: 4.31915
Sterimol/B4: 5.50806	Sterimol/L: 19.4515

Surface and Volume Properties
Accessible surface: 615.623	Positive charged surface: 357.824	Negative charged surface: 257.8	Volume: 325.875
Hydrophobic surface: 449.39	Hydrophilic surface: 166.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00913559
CHEMDIV-ZINC03646786