MMsINC Database Search


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MMsINC code: MMs01224984

Type: Ionized
Formula: C₁₂H₉O₅-

SMILES:

O1c2cc(OC(C(=O)[O-])C)ccc2C=CC1=O

InChI:

InChI=1/C12H10O5/c1-7(12(14)15)16-9-4-2-8-3-5-11(13)17-10(8)6-9/h2-7H,1H3,(H,14,15)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3903 kcal/mol

Physical Properties
Molecular Weight: 233.199 g/mol	logS: -3.40488	SlogP: 0.136	Reactive groups: 0

Topological Properties
Globularity: 0.0566849	Sterimol/B1: 2.28811	Sterimol/B2: 3.5645	Sterimol/B3: 4.85525
Sterimol/B4: 5.38923	Sterimol/L: 13.7767

Surface and Volume Properties
Accessible surface: 431.126	Positive charged surface: 211.944	Negative charged surface: 219.182	Volume: 204.625
Hydrophobic surface: 250.977	Hydrophilic surface: 180.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01224983
ENAMINE-ZINC00133272