MMsINC Database Search


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MMsINC code: MMs02280773

Type: Neutral
Formula: C₁₅H₁₆O₇

SMILES:

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

InChI:

InChI=1/C15H16O7/c1-20-4-5-21-6-7-22-12-8-11(18)13-9(16)2-3-10(17)14(13)15(12)19/h2-3,8,16-17H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3047 kcal/mol

Physical Properties
Molecular Weight: 308.286 g/mol	logS: -2.29715	SlogP: 1.0403	Reactive groups: 1

Topological Properties
Globularity: 0.0739186	Sterimol/B1: 2.54807	Sterimol/B2: 3.07678	Sterimol/B3: 5.40669
Sterimol/B4: 5.88667	Sterimol/L: 16.6463

Surface and Volume Properties
Accessible surface: 561.449	Positive charged surface: 415.511	Negative charged surface: 145.938	Volume: 274.75
Hydrophobic surface: 386.852	Hydrophilic surface: 174.597

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.