MMsINC Database Search


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MMsINC code: MMs01365317

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O1c2c(OCC1C(OCCOc1ccc(cc1)C)=O)cccc2

InChI:

InChI=1/C18H18O5/c1-13-6-8-14(9-7-13)20-10-11-21-18(19)17-12-22-15-4-2-3-5-16(15)23-17/h2-9,17H,10-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0129 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.36129	SlogP: 2.75702	Reactive groups: 0

Topological Properties
Globularity: 0.0211816	Sterimol/B1: 2.48328	Sterimol/B2: 3.17152	Sterimol/B3: 3.54915
Sterimol/B4: 6.20408	Sterimol/L: 19.5536

Surface and Volume Properties
Accessible surface: 595.25	Positive charged surface: 377.656	Negative charged surface: 217.594	Volume: 297.875
Hydrophobic surface: 535.088	Hydrophilic surface: 60.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.