MMsINC Database Search


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

MMsINC code: MMs01014284

Type: Ionized
Formula: C₁₈H₁₉O₅-

SMILES:

O1c2c(c3c(oc(C(=O)[O-])c3C)cc2)C(O)CC12CCCCC2

InChI:

InChI=1/C18H20O5/c1-10-14-12(22-16(10)17(20)21)5-6-13-15(14)11(19)9-18(23-13)7-3-2-4-8-18/h5-6,11,19H,2-4,7-9H2,1H3,(H,20,21)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7024 kcal/mol

Physical Properties
Molecular Weight: 315.345 g/mol	logS: -5.0166	SlogP: 2.71902	Reactive groups: 0

Topological Properties
Globularity: 0.103909	Sterimol/B1: 2.82257	Sterimol/B2: 3.67509	Sterimol/B3: 4.14455
Sterimol/B4: 6.93796	Sterimol/L: 15.1117

Surface and Volume Properties
Accessible surface: 507.171	Positive charged surface: 320.641	Negative charged surface: 181.836	Volume: 293
Hydrophobic surface: 378.72	Hydrophilic surface: 128.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01014283
CHEMDIV-ZINC06751331