MMsINC Database Search


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

MMsINC code: MMs02254005

Type: Ionized
Formula: C₁₉H₁₈O₄-2

SMILES:

O=C([O-])C(C(Cc1ccccc1C)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C19H20O4/c1-13-7-5-6-10-15(13)11-16(14-8-3-2-4-9-14)17(19(22)23)12-18(20)21/h2-10,16-17H,11-12H2,1H3,(H,20,21)(H,22,23)/p-2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4027 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.06219	SlogP: 0.82739	Reactive groups: 0

Topological Properties
Globularity: 0.275612	Sterimol/B1: 2.41109	Sterimol/B2: 4.19452	Sterimol/B3: 5.16387
Sterimol/B4: 7.81479	Sterimol/L: 14.3636

Surface and Volume Properties
Accessible surface: 512.398	Positive charged surface: 256.368	Negative charged surface: 256.031	Volume: 306.5
Hydrophobic surface: 379.886	Hydrophilic surface: 132.512

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02254004
NCID-ZINC01600917