MMsINC Database Search


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MMsINC code: MMs02690658

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O1c2c(cccc2)C(=O)CC1C1CCCCC1

InChI:

InChI=1/C15H18O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h4-5,8-9,11,15H,1-3,6-7,10H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7015 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -3.9453	SlogP: 3.6007	Reactive groups: 0

Topological Properties
Globularity: 0.102904	Sterimol/B1: 3.57738	Sterimol/B2: 3.59466	Sterimol/B3: 3.94152
Sterimol/B4: 5.32984	Sterimol/L: 13.7687

Surface and Volume Properties
Accessible surface: 446.834	Positive charged surface: 299.906	Negative charged surface: 146.928	Volume: 236.375
Hydrophobic surface: 406.989	Hydrophilic surface: 39.845

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.