MMsINC Database Search


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MMsINC code: MMs02375594

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O1c2c(C(=CC1=O)C)c(ccc2C(C)(C)C)C

InChI:

InChI=1/C15H18O2/c1-9-6-7-11(15(3,4)5)14-13(9)10(2)8-12(16)17-14/h6-8H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.775 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -5.28145	SlogP: 3.61482	Reactive groups: 0

Topological Properties
Globularity: 0.0895537	Sterimol/B1: 2.77696	Sterimol/B2: 3.6234	Sterimol/B3: 3.62503
Sterimol/B4: 7.65633	Sterimol/L: 11.8221

Surface and Volume Properties
Accessible surface: 435.761	Positive charged surface: 257.999	Negative charged surface: 177.762	Volume: 238.625
Hydrophobic surface: 337.203	Hydrophilic surface: 98.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.