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MMsINC code: MMs00958117

Type: Tautomer
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C(\O)/C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C18H17NO5/c1-23-14-7-3-12(4-8-14)16(20)11-17(21)18(22)19-13-5-9-15(24-2)10-6-13/h3-11,21H,1-2H3,(H,19,22)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.88 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.96688	SlogP: 2.9671	Reactive groups: 1

Topological Properties
Globularity: 0.00741956	Sterimol/B1: 2.35021	Sterimol/B2: 2.99155	Sterimol/B3: 3.89461
Sterimol/B4: 6.69085	Sterimol/L: 18.7012

Surface and Volume Properties
Accessible surface: 579.831	Positive charged surface: 379.848	Negative charged surface: 199.983	Volume: 304.875
Hydrophobic surface: 461.758	Hydrophilic surface: 118.073

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00958114
CHEMDIV-ZINC04813069