MMsINC Database Search


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

MMsINC code: MMs02575758

Type: Ionized
Formula: C₁₈H₁₂BrO₆-

SMILES:

Brc1cc(ccc1OC)C=1Oc2c(cccc2)C(=O)C=1OCC(=O)[O-]

InChI:

InChI=1/C18H13BrO6/c1-23-14-7-6-10(8-12(14)19)17-18(24-9-15(20)21)16(22)11-4-2-3-5-13(11)25-17/h2-8H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.787 kcal/mol

Physical Properties
Molecular Weight: 404.192 g/mol	logS: -6.03196	SlogP: 2.1681	Reactive groups: 1

Topological Properties
Globularity: 0.0722364	Sterimol/B1: 3.0248	Sterimol/B2: 3.42198	Sterimol/B3: 5.64491
Sterimol/B4: 8.31732	Sterimol/L: 16.2783

Surface and Volume Properties
Accessible surface: 587.565	Positive charged surface: 299.353	Negative charged surface: 288.212	Volume: 319.625
Hydrophobic surface: 466.198	Hydrophilic surface: 121.367

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:

MMs02575757
OTAVA-ZINC01978509