MMsINC Database Search


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MMsINC code: MMs03372624

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

O(C(=O)\C=C/c1ccccc1)C1CC(=O)C(CC=C)=C1C

InChI:

InChI=1/C18H18O3/c1-3-7-15-13(2)17(12-16(15)19)21-18(20)11-10-14-8-5-4-6-9-14/h3-6,8-11,17H,1,7,12H2,2H3/b11-10-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7798 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.17195	SlogP: 3.477	Reactive groups: 1

Topological Properties
Globularity: 0.0697219	Sterimol/B1: 2.33048	Sterimol/B2: 2.50488	Sterimol/B3: 4.54255
Sterimol/B4: 6.29315	Sterimol/L: 16.3174

Surface and Volume Properties
Accessible surface: 548.047	Positive charged surface: 321.854	Negative charged surface: 226.193	Volume: 286.625
Hydrophobic surface: 441.759	Hydrophilic surface: 106.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.