MMsINC Database Search


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MMsINC code: MMs01384922

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)c1c(cc(cc1C)C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.233 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.92567	SlogP: 3.35716	Reactive groups: 0

Topological Properties
Globularity: 0.0530521	Sterimol/B1: 3.45514	Sterimol/B2: 4.13649	Sterimol/B3: 4.73343
Sterimol/B4: 4.76321	Sterimol/L: 18.121

Surface and Volume Properties
Accessible surface: 565.831	Positive charged surface: 320.129	Negative charged surface: 245.703	Volume: 294.375
Hydrophobic surface: 451.732	Hydrophilic surface: 114.099

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.