MMsINC Database Search


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MMsINC code: MMs00125978

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1c2c(ccc(OC(C)C)c2C)C(C)=C(C)C1=O

InChI:

InChI=1/C15H18O3/c1-8(2)17-13-7-6-12-9(3)10(4)15(16)18-14(12)11(13)5/h6-8H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.577 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -3.98362	SlogP: 3.49462	Reactive groups: 0

Topological Properties
Globularity: 0.0429359	Sterimol/B1: 2.05009	Sterimol/B2: 3.08418	Sterimol/B3: 3.43716
Sterimol/B4: 6.90454	Sterimol/L: 14.2282

Surface and Volume Properties
Accessible surface: 476.076	Positive charged surface: 308.009	Negative charged surface: 168.067	Volume: 250.125
Hydrophobic surface: 384.056	Hydrophilic surface: 92.02

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.