MMsINC Database Search


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MMsINC code: MMs00610963

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

o1c(ccc1COc1ccc(cc1)C(C)C)C(OC)=O

InChI:

InChI=1/C16H18O4/c1-11(2)12-4-6-13(7-5-12)19-10-14-8-9-15(20-14)16(17)18-3/h4-9,11H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6383 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.99374	SlogP: 4.035	Reactive groups: 0

Topological Properties
Globularity: 0.045568	Sterimol/B1: 2.59318	Sterimol/B2: 2.9438	Sterimol/B3: 4.7231
Sterimol/B4: 6.28622	Sterimol/L: 17.8829

Surface and Volume Properties
Accessible surface: 559.756	Positive charged surface: 363.866	Negative charged surface: 195.891	Volume: 273.875
Hydrophobic surface: 449.184	Hydrophilic surface: 110.572

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.