MMsINC Database Search


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MMsINC code: MMs02309240

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O(C(C)(C)C)C(=O)/C(=C/c1ccccc1)/C(=O)C

InChI:

InChI=1/C15H18O3/c1-11(16)13(14(17)18-15(2,3)4)10-12-8-6-5-7-9-12/h5-10H,1-4H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0415 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -3.60236	SlogP: 3.0007	Reactive groups: 1

Topological Properties
Globularity: 0.131516	Sterimol/B1: 3.00434	Sterimol/B2: 3.08706	Sterimol/B3: 4.04797
Sterimol/B4: 7.28494	Sterimol/L: 12.4463

Surface and Volume Properties
Accessible surface: 474.976	Positive charged surface: 284.421	Negative charged surface: 190.555	Volume: 254.125
Hydrophobic surface: 377.988	Hydrophilic surface: 96.988

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.