MMsINC Database Search


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MMsINC code: MMs02555018

Type: Neutral
Formula: C₁₈H₁₈O₅

SMILES:

O(CC(OC(C(=O)c1ccc(OC)cc1)C)=O)c1ccccc1

InChI:

InChI=1/C18H18O5/c1-13(18(20)14-8-10-15(21-2)11-9-14)23-17(19)12-22-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.902 kcal/mol

Physical Properties
Molecular Weight: 314.337 g/mol	logS: -4.32027	SlogP: 2.8886	Reactive groups: 1

Topological Properties
Globularity: 0.0334574	Sterimol/B1: 2.05693	Sterimol/B2: 4.14056	Sterimol/B3: 4.38189
Sterimol/B4: 5.06592	Sterimol/L: 20.3433

Surface and Volume Properties
Accessible surface: 597.99	Positive charged surface: 363.42	Negative charged surface: 234.57	Volume: 300.125
Hydrophobic surface: 490.21	Hydrophilic surface: 107.78

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.