MMsINC Database Search


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MMsINC code: MMs02248569

Type: Ionized
Formula: C₁₉H₁₉O₅-

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1OC)CCCCC(=O)[O-]

InChI:

InChI=1/C19H20O5/c1-23-17-13-14(7-5-6-10-18(20)21)11-12-16(17)24-19(22)15-8-3-2-4-9-15/h2-4,8-9,11-13H,5-7,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3244 kcal/mol

Physical Properties
Molecular Weight: 327.356 g/mol	logS: -4.753	SlogP: 2.37707	Reactive groups: 0

Topological Properties
Globularity: 0.0471489	Sterimol/B1: 2.35589	Sterimol/B2: 2.63089	Sterimol/B3: 4.74691
Sterimol/B4: 7.30264	Sterimol/L: 20.1403

Surface and Volume Properties
Accessible surface: 620.589	Positive charged surface: 379.754	Negative charged surface: 240.834	Volume: 318
Hydrophobic surface: 490.264	Hydrophilic surface: 130.325

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

search links for this molecule:

Parent related molecule:

MMs02248568
NCID-ZINC01594188