MMsINC Database Search


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MMsINC code: MMs02268314

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

O(C)c1c2c(ccc1OC)c(cc1c2cccc1)C(=O)[O-]

InChI:

InChI=1/C17H14O4/c1-20-14-8-7-12-13(17(18)19)9-10-5-3-4-6-11(10)15(12)16(14)21-2/h3-9H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0067 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -5.47125	SlogP: 2.3737	Reactive groups: 0

Topological Properties
Globularity: 0.0501587	Sterimol/B1: 2.37075	Sterimol/B2: 3.81092	Sterimol/B3: 4.76813
Sterimol/B4: 6.69445	Sterimol/L: 13.6331

Surface and Volume Properties
Accessible surface: 487.05	Positive charged surface: 283.538	Negative charged surface: 182.916	Volume: 263.375
Hydrophobic surface: 395.664	Hydrophilic surface: 91.386

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02268313
NCID-ZINC01620018