MMsINC Database Search


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MMsINC code: MMs01737068

Type: Ionized
Formula: C₁₃H₉O₅-

SMILES:

O1C=C(\C=C\C(=O)[O-])C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C13H10O5/c1-17-9-3-4-10-11(6-9)18-7-8(13(10)16)2-5-12(14)15/h2-7H,1H3,(H,14,15)/p-1/b5-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9281 kcal/mol

Physical Properties
Molecular Weight: 245.21 g/mol	logS: -3.30387	SlogP: 0.4603	Reactive groups: 1

Topological Properties
Globularity: 0.0107315	Sterimol/B1: 2.45762	Sterimol/B2: 2.46857	Sterimol/B3: 3.7142
Sterimol/B4: 4.12665	Sterimol/L: 16.3543

Surface and Volume Properties
Accessible surface: 445.195	Positive charged surface: 236.468	Negative charged surface: 208.728	Volume: 216.875
Hydrophobic surface: 286.565	Hydrophilic surface: 158.63

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:

MMs01737067
IBS-ZINC00487085