MMsINC Database Search


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MMsINC code: MMs03537673

Type: Neutral
Formula: C₁₄H₁₀O₅

SMILES:

O1CC1COc1c2OC(=O)C=Cc2cc2c1occ2

InChI:

InChI=1/C14H10O5/c15-11-2-1-8-5-9-3-4-16-12(9)14(13(8)19-11)18-7-10-6-17-10/h1-5,10H,6-7H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1154 kcal/mol

Physical Properties
Molecular Weight: 258.229 g/mol	logS: -4.55819	SlogP: 2.1426	Reactive groups: 1

Topological Properties
Globularity: 0.0412395	Sterimol/B1: 2.83773	Sterimol/B2: 3.13242	Sterimol/B3: 4.15697
Sterimol/B4: 8.14544	Sterimol/L: 12.6347

Surface and Volume Properties
Accessible surface: 469.056	Positive charged surface: 231.45	Negative charged surface: 230.948	Volume: 226.125
Hydrophobic surface: 366.371	Hydrophilic surface: 102.685

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.