MMsINC Database Search


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MMsINC code: MMs01112533

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(CCOc1ccccc1OC)c1ccc(cc1OC)C=O

InChI:

InChI=1/C17H18O5/c1-19-14-5-3-4-6-15(14)21-9-10-22-16-8-7-13(12-18)11-17(16)20-2/h3-8,11-12H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.143 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -3.38685	SlogP: 2.9741	Reactive groups: 1

Topological Properties
Globularity: 0.0869684	Sterimol/B1: 2.11781	Sterimol/B2: 2.22249	Sterimol/B3: 5.68417
Sterimol/B4: 6.73318	Sterimol/L: 17.047

Surface and Volume Properties
Accessible surface: 580.513	Positive charged surface: 419.337	Negative charged surface: 161.176	Volume: 291.625
Hydrophobic surface: 492.098	Hydrophilic surface: 88.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.