MMsINC Database Search


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MMsINC code: MMs01490210

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C18H18O4/c1-12-3-4-13(2)16(9-12)17(20)11-22-18(21)15-7-5-14(10-19)6-8-15/h3-9,19H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1171 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.58472	SlogP: 3.10184	Reactive groups: 0

Topological Properties
Globularity: 0.00969767	Sterimol/B1: 2.15551	Sterimol/B2: 2.4608	Sterimol/B3: 2.90075
Sterimol/B4: 7.51552	Sterimol/L: 18.2929

Surface and Volume Properties
Accessible surface: 567.278	Positive charged surface: 347.475	Negative charged surface: 219.802	Volume: 293.875
Hydrophobic surface: 442.673	Hydrophilic surface: 124.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.