MMsINC Database Search


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MMsINC code: MMs02632002

Type: Tautomer
Formula: C₁₅H₁₇NO₅

SMILES:

Oc1ccc(cc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C15H17NO5/c1-8(17)7-16-13(10-3-5-11(19)6-4-10)12(9(2)18)14(20)15(16)21/h3-6,8,13,17-19H,7H2,1-2H3/b12-9+/t8-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2938 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -1.86478	SlogP: 1.1529	Reactive groups: 1

Topological Properties
Globularity: 0.199376	Sterimol/B1: 3.0688	Sterimol/B2: 4.50391	Sterimol/B3: 5.85464
Sterimol/B4: 6.08825	Sterimol/L: 12.29

Surface and Volume Properties
Accessible surface: 507.519	Positive charged surface: 318.598	Negative charged surface: 188.921	Volume: 269.75
Hydrophobic surface: 293.985	Hydrophilic surface: 213.534

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs02632000
PUBCHEM-ZINC00082193