MMsINC Database Search


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MMsINC code: MMs01569817

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(CCOC(=O)c1cc(OC)ccc1O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5718 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -3.77368	SlogP: 2.94502	Reactive groups: 0

Topological Properties
Globularity: 0.0628644	Sterimol/B1: 2.50769	Sterimol/B2: 3.53541	Sterimol/B3: 5.16947
Sterimol/B4: 7.30111	Sterimol/L: 15.9053

Surface and Volume Properties
Accessible surface: 586.929	Positive charged surface: 393.644	Negative charged surface: 193.285	Volume: 292.875
Hydrophobic surface: 497.249	Hydrophilic surface: 89.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.