MMsINC Database Search


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MMsINC code: MMs00798682

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C)c1ccc(cc1COc1ccc(cc1)C(OC)=O)C(=O)C

InChI:

InChI=1/C18H18O5/c1-12(19)14-6-9-17(21-2)15(10-14)11-23-16-7-4-13(5-8-16)18(20)22-3/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0376 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -3.94754	SlogP: 3.5298	Reactive groups: 0

Topological Properties
Globularity: 0.00741806	Sterimol/B1: 2.3754	Sterimol/B2: 2.37752	Sterimol/B3: 2.55038
Sterimol/B4: 8.8776	Sterimol/L: 17.7736

Surface and Volume Properties
Accessible surface: 587.634	Positive charged surface: 392.58	Negative charged surface: 195.054	Volume: 302.375
Hydrophobic surface: 499.117	Hydrophilic surface: 88.517

Pharmacophoric Properties
Hydrogen bond donors: 0	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.