MMsINC Database Search


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MMsINC code: MMs02968856

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(=O)C)c1ccc(cc1)-c1cc(ccc1)C(OC(C)C)=O

InChI:

InChI=1/C18H18O4/c1-12(2)21-18(20)16-6-4-5-15(11-16)14-7-9-17(10-8-14)22-13(3)19/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1881 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -5.20093	SlogP: 3.8441	Reactive groups: 0

Topological Properties
Globularity: 0.0241531	Sterimol/B1: 2.48771	Sterimol/B2: 3.52591	Sterimol/B3: 4.28267
Sterimol/B4: 5.72708	Sterimol/L: 18.8818

Surface and Volume Properties
Accessible surface: 582.378	Positive charged surface: 327.003	Negative charged surface: 243.892	Volume: 295.375
Hydrophobic surface: 468.064	Hydrophilic surface: 114.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.