MMsINC Database Search


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MMsINC code: MMs01455106

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)c1cc(ccc1C)C)=O

InChI:

InChI=1/C18H18O4/c1-11-7-8-12(2)15(9-11)16(19)10-22-18(21)14-6-4-5-13(3)17(14)20/h4-9,20H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2999 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.61222	SlogP: 3.35716	Reactive groups: 0

Topological Properties
Globularity: 0.00924025	Sterimol/B1: 2.04171	Sterimol/B2: 2.38402	Sterimol/B3: 2.52227
Sterimol/B4: 7.64034	Sterimol/L: 17.3407

Surface and Volume Properties
Accessible surface: 559.353	Positive charged surface: 339.81	Negative charged surface: 219.544	Volume: 294.875
Hydrophobic surface: 468.704	Hydrophilic surface: 90.649

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.