MMsINC Database Search


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MMsINC code: MMs01462094

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(C)c1cc(ccc1OC)C(OC(C(=O)c1ccccc1)C)=O

InChI:

InChI=1/C18H18O5/c1-12(17(19)13-7-5-4-6-8-13)23-18(20)14-9-10-15(21-2)16(11-14)22-3/h4-12H,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.437 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.29383	SlogP: 3.132	Reactive groups: 0

Topological Properties
Globularity: 0.0442094	Sterimol/B1: 2.09444	Sterimol/B2: 4.654	Sterimol/B3: 4.91742
Sterimol/B4: 5.18758	Sterimol/L: 17.9088

Surface and Volume Properties
Accessible surface: 589.834	Positive charged surface: 380.529	Negative charged surface: 209.305	Volume: 301.875
Hydrophobic surface: 489.1	Hydrophilic surface: 100.734

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.