MMsINC Database Search


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MMsINC code: MMs02596383

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(CC(OC(C)C)=O)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H20O3/c1-13(2)21-18(19)12-20-17-10-8-16(9-11-17)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8468 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.39815	SlogP: 3.99242	Reactive groups: 1

Topological Properties
Globularity: 0.01603	Sterimol/B1: 3.20813	Sterimol/B2: 3.29662	Sterimol/B3: 3.42637
Sterimol/B4: 5.01276	Sterimol/L: 19.7803

Surface and Volume Properties
Accessible surface: 580.921	Positive charged surface: 332.908	Negative charged surface: 237.392	Volume: 294.125
Hydrophobic surface: 491.966	Hydrophilic surface: 88.955

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.