MMsINC Database Search


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MMsINC code: MMs01230637

Type: Neutral
Formula: C₁₂H₁₀O₅

SMILES:

O1c2cc(OCC(OC)=O)ccc2C=CC1=O

InChI:

InChI=1/C12H10O5/c1-15-12(14)7-16-9-4-2-8-3-5-11(13)17-10(8)6-9/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0243 kcal/mol

Physical Properties
Molecular Weight: 234.207 g/mol	logS: -3.22955	SlogP: 1.1706	Reactive groups: 1

Topological Properties
Globularity: 0.00784016	Sterimol/B1: 2.37555	Sterimol/B2: 2.3764	Sterimol/B3: 3.78943
Sterimol/B4: 4.20453	Sterimol/L: 15.8532

Surface and Volume Properties
Accessible surface: 440.3	Positive charged surface: 271.466	Negative charged surface: 168.834	Volume: 207.625
Hydrophobic surface: 319.299	Hydrophilic surface: 121.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.