MMsINC Database Search


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

MMsINC code: MMs02284139

Type: Ionized
Formula: C₁₇H₁₇O₅-

SMILES:

O(C)c1cc(ccc1OC)CCc1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C17H18O5/c1-21-15-8-6-12(10-16(15)22-2)4-3-11-5-7-14(18)13(9-11)17(19)20/h5-10,18H,3-4H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8892 kcal/mol

Physical Properties
Molecular Weight: 301.318 g/mol	logS: -3.84484	SlogP: 1.55804	Reactive groups: 0

Topological Properties
Globularity: 0.0192706	Sterimol/B1: 2.54346	Sterimol/B2: 2.83333	Sterimol/B3: 3.08508
Sterimol/B4: 7.04894	Sterimol/L: 17.2792

Surface and Volume Properties
Accessible surface: 559.899	Positive charged surface: 358.479	Negative charged surface: 201.419	Volume: 285.125
Hydrophobic surface: 428.128	Hydrophilic surface: 131.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02284138
NCID-ZINC01642263