MMsINC Database Search


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MMsINC code: MMs00844978

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(C(=O)c1cc2c(cc(cc2)C(OC(C)C)=O)cc1)C(C)C

InChI:

InChI=1/C18H20O4/c1-11(2)21-17(19)15-7-5-14-10-16(8-6-13(14)9-15)18(20)22-12(3)4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.335 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -5.33506	SlogP: 3.9702	Reactive groups: 0

Topological Properties
Globularity: 0.0252092	Sterimol/B1: 2.2277	Sterimol/B2: 3.33748	Sterimol/B3: 4.35782
Sterimol/B4: 4.8241	Sterimol/L: 19.311

Surface and Volume Properties
Accessible surface: 590.799	Positive charged surface: 352.876	Negative charged surface: 227.565	Volume: 298.75
Hydrophobic surface: 441.054	Hydrophilic surface: 149.745

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.