MMsINC Database Search


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MMsINC code: MMs00112075

Type: Ionized
Formula: C₁₃H₉O₄-

SMILES:

O1c2c(C=C(C(=O)[O-])C1=O)cccc2CC=C

InChI:

InChI=1/C13H10O4/c1-2-4-8-5-3-6-9-7-10(12(14)15)13(16)17-11(8)9/h2-3,5-7H,1,4H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9982 kcal/mol

Physical Properties
Molecular Weight: 229.211 g/mol	logS: -4.19504	SlogP: 0.46737	Reactive groups: 0

Topological Properties
Globularity: 0.0574791	Sterimol/B1: 2.47113	Sterimol/B2: 3.57658	Sterimol/B3: 3.60727
Sterimol/B4: 6.21644	Sterimol/L: 13.3488

Surface and Volume Properties
Accessible surface: 431.522	Positive charged surface: 208.127	Negative charged surface: 223.395	Volume: 211.625
Hydrophobic surface: 238.748	Hydrophilic surface: 192.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00112074
ASINEX-ZINC00295824