MMsINC Database Search


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MMsINC code: MMs00337212

Type: Tautomer
Formula: C₁₇H₁₅NO₅

SMILES:

o1cccc1C\1NC(=O)C(=O)/C/1=C(\O)/c1ccc(OCC)cc1

InChI:

InChI=1/C17H15NO5/c1-2-22-11-7-5-10(6-8-11)15(19)13-14(12-4-3-9-23-12)18-17(21)16(13)20/h3-9,14,19H,2H2,1H3,(H,18,21)/b15-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0682 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.09775	SlogP: 2.4831	Reactive groups: 1

Topological Properties
Globularity: 0.0590221	Sterimol/B1: 3.34629	Sterimol/B2: 3.77084	Sterimol/B3: 4.34098
Sterimol/B4: 5.76341	Sterimol/L: 15.8136

Surface and Volume Properties
Accessible surface: 546.68	Positive charged surface: 310.535	Negative charged surface: 236.145	Volume: 283.625
Hydrophobic surface: 376.034	Hydrophilic surface: 170.646

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00337208
ASINEX-ZINC04453259