MMsINC Database Search


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MMsINC code: MMs02140908

Type: Tautomer
Formula: C₁₉H₁₉NO₅

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)/t15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3888 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -2.76754	SlogP: 2.5951	Reactive groups: 1

Topological Properties
Globularity: 0.226948	Sterimol/B1: 2.50513	Sterimol/B2: 2.53152	Sterimol/B3: 6.45387
Sterimol/B4: 7.86306	Sterimol/L: 15.0296

Surface and Volume Properties
Accessible surface: 549.273	Positive charged surface: 381.496	Negative charged surface: 167.777	Volume: 313.125
Hydrophobic surface: 373.977	Hydrophilic surface: 175.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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