MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02316344

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)=74.6109 kcal/mol

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

Topological Properties
Globularity: 0.114783	Sterimol/B1: 2.11613	Sterimol/B2: 4.51088	Sterimol/B3: 5.20254
Sterimol/B4: 6.46225	Sterimol/L: 15.839

Surface and Volume Properties
Accessible surface: 547.758	Positive charged surface: 360.108	Negative charged surface: 176.57	Volume: 308.625
Hydrophobic surface: 435.838	Hydrophilic surface: 111.92

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

search links for this molecule:

Parent related molecule:

MMs02316343
NCID-ZINC01682678