MMsINC Database Search


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

MMsINC code: MMs00870589

Type: Ionized
Formula: C₂₁H₁₉O₆-

SMILES:

O1c2c(ccc(OCc3cc(OC)ccc3)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C21H20O6/c1-12-16-7-8-18(26-11-14-5-4-6-15(9-14)25-3)13(2)20(16)27-21(24)17(12)10-19(22)23/h4-9H,10-11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0074 kcal/mol

Physical Properties
Molecular Weight: 367.377 g/mol	logS: -5.27833	SlogP: 2.68152	Reactive groups: 0

Topological Properties
Globularity: 0.0304089	Sterimol/B1: 2.21926	Sterimol/B2: 3.62706	Sterimol/B3: 3.64235
Sterimol/B4: 6.50893	Sterimol/L: 20.3372

Surface and Volume Properties
Accessible surface: 626.215	Positive charged surface: 374.811	Negative charged surface: 251.404	Volume: 344.125
Hydrophobic surface: 477.984	Hydrophilic surface: 148.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00870588
CHEMDIV-ZINC02091027