MMsINC Database Search


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MMsINC code: MMs01455095

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O(CCOC(=O)c1cccc(C)c1O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H20O5/c1-3-21-14-7-9-15(10-8-14)22-11-12-23-18(20)16-6-4-5-13(2)17(16)19/h4-10,19H,3,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5877 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -3.78744	SlogP: 3.33512	Reactive groups: 0

Topological Properties
Globularity: 0.0298892	Sterimol/B1: 2.54927	Sterimol/B2: 3.68601	Sterimol/B3: 4.3523
Sterimol/B4: 5.48915	Sterimol/L: 20.1458

Surface and Volume Properties
Accessible surface: 619.42	Positive charged surface: 405.692	Negative charged surface: 213.727	Volume: 308.75
Hydrophobic surface: 516.397	Hydrophilic surface: 103.023

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.