MMsINC Database Search


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MMsINC code: MMs03693484

Type: Neutral
Formula: C₁₄H₁₄O₅

SMILES:

o1c(ccc1COc1ccccc1CO)C(OC)=O

InChI:

InChI=1/C14H14O5/c1-17-14(16)13-7-6-11(19-13)9-18-12-5-3-2-4-10(12)8-15/h2-7,15H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0574 kcal/mol

Physical Properties
Molecular Weight: 262.261 g/mol	logS: -3.2604	SlogP: 2.6703	Reactive groups: 0

Topological Properties
Globularity: 0.0984043	Sterimol/B1: 2.54499	Sterimol/B2: 4.26519	Sterimol/B3: 4.97187
Sterimol/B4: 5.75221	Sterimol/L: 15.7773

Surface and Volume Properties
Accessible surface: 514.942	Positive charged surface: 342.4	Negative charged surface: 172.542	Volume: 245.125
Hydrophobic surface: 394.895	Hydrophilic surface: 120.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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.