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MAYBRIDGE-ZINC00147352

MMsINC code: MMs02140912

Type: Ionized
Formula: C₁₉H₁₈NO₅-

SMILES:

O=C1C2C(=NC(=C)C(C(OC)=O)C2c2ccc(cc2)C(=O)[O-])CCC1

InChI:

InChI=1/C19H19NO5/c1-10-15(19(24)25-2)16(11-6-8-12(9-7-11)18(22)23)17-13(20-10)4-3-5-14(17)21/h6-9,15-17H,1,3-5H2,2H3,(H,22,23)/p-1/t15-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0988 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.355 g/mol	logS: -3.02799	SlogP: 1.2604	Reactive groups: 1

Topological Properties
Globularity: 0.137934	Sterimol/B1: 2.15464	Sterimol/B2: 3.5026	Sterimol/B3: 4.03515
Sterimol/B4: 8.78749	Sterimol/L: 13.7625

Surface and Volume Properties
Accessible surface: 562.923	Positive charged surface: 339.189	Negative charged surface: 223.734	Volume: 313.875
Hydrophobic surface: 373.545	Hydrophilic surface: 189.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02140905
MAYBRIDGE-ZINC00147352