MMsINC Database Search


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MMsINC code: MMs00042507

Type: Ionized
Formula: C₁₂H₉O₅-

SMILES:

O1c2c(C=C(C(=O)[O-])C1=O)cccc2OCC

InChI:

InChI=1/C12H10O5/c1-2-16-9-5-3-4-7-6-8(11(13)14)12(15)17-10(7)9/h3-6H,2H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5697 kcal/mol

Physical Properties
Molecular Weight: 233.199 g/mol	logS: -3.41447	SlogP: 0.1376	Reactive groups: 0

Topological Properties
Globularity: 0.0235799	Sterimol/B1: 2.86636	Sterimol/B2: 2.94375	Sterimol/B3: 3.3099
Sterimol/B4: 6.7639	Sterimol/L: 13.5757

Surface and Volume Properties
Accessible surface: 431.299	Positive charged surface: 226.213	Negative charged surface: 205.086	Volume: 203.25
Hydrophobic surface: 252.207	Hydrophilic surface: 179.092

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:

MMs00042506
APOLLO-ZINC00084547