MMsINC Database Search


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MMsINC code: MMs00272705

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1c2cc(OCC(OCC=C)=O)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C18H18O5/c1-2-9-21-17(19)11-22-12-7-8-14-13-5-3-4-6-15(13)18(20)23-16(14)10-12/h2,7-8,10H,1,3-6,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.564 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -5.00153	SlogP: 3.0412	Reactive groups: 1

Topological Properties
Globularity: 0.0135613	Sterimol/B1: 2.46375	Sterimol/B2: 3.45656	Sterimol/B3: 3.46794
Sterimol/B4: 5.64873	Sterimol/L: 19.6923

Surface and Volume Properties
Accessible surface: 574.627	Positive charged surface: 363.295	Negative charged surface: 211.332	Volume: 296
Hydrophobic surface: 401.343	Hydrophilic surface: 173.284

Pharmacophoric Properties
Hydrogen bond donors: 0	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.