MMsINC Database Search


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MMsINC code: MMs02266702

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

O1CCCC1C1=CC(=O)c2c(C1=O)c(O)ccc2O

InChI:

InChI=1/C14H12O5/c15-8-3-4-9(16)13-12(8)10(17)6-7(14(13)18)11-2-1-5-19-11/h3-4,6,11,15-16H,1-2,5H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8758 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -2.63007	SlogP: 1.5822	Reactive groups: 1

Topological Properties
Globularity: 0.0520834	Sterimol/B1: 3.1279	Sterimol/B2: 3.21908	Sterimol/B3: 4.13583
Sterimol/B4: 5.29076	Sterimol/L: 13.2214

Surface and Volume Properties
Accessible surface: 439.869	Positive charged surface: 293.858	Negative charged surface: 146.01	Volume: 229.75
Hydrophobic surface: 288.903	Hydrophilic surface: 150.966

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.