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MMsINC code: MMs00830882

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

Oc1cc(ccc1)C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C

InChI:

InChI=1/C17H19NO5/c1-9-13(16(20)22-3)15(11-6-5-7-12(19)8-11)14(10(2)18-9)17(21)23-4/h5-8,13-15,19H,1H2,2-4H3/t13-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.056 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -2.40592	SlogP: 2.0424	Reactive groups: 1

Topological Properties
Globularity: 0.344967	Sterimol/B1: 2.20506	Sterimol/B2: 3.16506	Sterimol/B3: 4.93017
Sterimol/B4: 8.87246	Sterimol/L: 11.3957

Surface and Volume Properties
Accessible surface: 540.968	Positive charged surface: 369.698	Negative charged surface: 171.27	Volume: 298.25
Hydrophobic surface: 398.842	Hydrophilic surface: 142.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs00830883
CHEMDIV-ZINC00076000