MMsINC Database Search


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MMsINC code: MMs02625374

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O1CC(Cc2cc(O)ccc2)C(Cc2cc(O)ccc2)C1=O

InChI:

InChI=1/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7287 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -2.9152	SlogP: 2.67214	Reactive groups: 0

Topological Properties
Globularity: 0.0577782	Sterimol/B1: 2.78995	Sterimol/B2: 3.76404	Sterimol/B3: 3.92987
Sterimol/B4: 5.06947	Sterimol/L: 16.406

Surface and Volume Properties
Accessible surface: 536.923	Positive charged surface: 322.883	Negative charged surface: 214.04	Volume: 288.75
Hydrophobic surface: 382.618	Hydrophilic surface: 154.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.