MMsINC Database Search


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MMsINC code: MMs00371339

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

Oc1ccccc1N\C=C\1/C(=O)C(C(OC)=O)C(CC/1=O)(C)C

InChI:

InChI=1/C17H19NO5/c1-17(2)8-13(20)10(15(21)14(17)16(22)23-3)9-18-11-6-4-5-7-12(11)19/h4-7,9,14,18-19H,8H2,1-3H3/b10-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.214 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.19187	SlogP: 2.0453	Reactive groups: 1

Topological Properties
Globularity: 0.121302	Sterimol/B1: 2.47896	Sterimol/B2: 2.55709	Sterimol/B3: 5.45558
Sterimol/B4: 8.1771	Sterimol/L: 15.0079

Surface and Volume Properties
Accessible surface: 547.924	Positive charged surface: 343.243	Negative charged surface: 204.681	Volume: 292.875
Hydrophobic surface: 391.725	Hydrophilic surface: 156.199

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.