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MMsINC code: MMs02316346

Type: Ionized
Formula: C₁₉H₁₉O₅-

SMILES:

O(C)c1cc2c(c3c(cc2)C(C(OC)=O)(C)C(CC3)C(=O)[O-])cc1

InChI:

InChI=1/C19H20O5/c1-19(18(22)24-3)15-8-4-11-10-12(23-2)5-6-13(11)14(15)7-9-16(19)17(20)21/h4-6,8,10,16H,7,9H2,1-3H3,(H,20,21)/p-1/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7682 kcal/mol

Physical Properties
Molecular Weight: 327.356 g/mol	logS: -4.54453	SlogP: 1.59137	Reactive groups: 0

Topological Properties
Globularity: 0.0795727	Sterimol/B1: 2.31195	Sterimol/B2: 4.12436	Sterimol/B3: 5.49314
Sterimol/B4: 5.60719	Sterimol/L: 15.7739

Surface and Volume Properties
Accessible surface: 547.037	Positive charged surface: 362.008	Negative charged surface: 173.917	Volume: 311.375
Hydrophobic surface: 436.707	Hydrophilic surface: 110.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

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Parent related molecule:

MMs02316345
NCID-ZINC01682679