MMsINC Database Search


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MMsINC code: MMs02450239

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O(CC)c1ccccc1C(OC\C=C/C=C/C)=O

InChI:

InChI=1/C15H18O3/c1-3-5-6-9-12-18-15(16)13-10-7-8-11-14(13)17-4-2/h3,5-11H,4,12H2,1-2H3/b5-3+,9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1408 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -4.10355	SlogP: 3.3744	Reactive groups: 0

Topological Properties
Globularity: 0.0440982	Sterimol/B1: 2.05707	Sterimol/B2: 3.10672	Sterimol/B3: 3.61726
Sterimol/B4: 8.8058	Sterimol/L: 14.9389

Surface and Volume Properties
Accessible surface: 541.428	Positive charged surface: 346.256	Negative charged surface: 195.172	Volume: 258.625
Hydrophobic surface: 448.033	Hydrophilic surface: 93.395

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.