MMsINC Database Search


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MMsINC code: MMs01746298

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1CCCOc2c1cc(cc2)CC(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C18H18O5/c1-21-13-4-5-14(16(20)11-13)15(19)9-12-3-6-17-18(10-12)23-8-2-7-22-17/h3-6,10-11,20H,2,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.304 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.65896	SlogP: 2.98747	Reactive groups: 0

Topological Properties
Globularity: 0.0593041	Sterimol/B1: 2.34668	Sterimol/B2: 3.7683	Sterimol/B3: 3.87793
Sterimol/B4: 5.57347	Sterimol/L: 18.4092

Surface and Volume Properties
Accessible surface: 558.881	Positive charged surface: 404.72	Negative charged surface: 154.161	Volume: 296
Hydrophobic surface: 464	Hydrophilic surface: 94.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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.