MMsINC Database Search


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MMsINC code: MMs03283809

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O1C2(CCCCC2)C(CC1=O)c1ccccc1

InChI:

InChI=1/C15H18O2/c16-14-11-13(12-7-3-1-4-8-12)15(17-14)9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.878 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -3.20454	SlogP: 3.42	Reactive groups: 0

Topological Properties
Globularity: 0.252392	Sterimol/B1: 2.83928	Sterimol/B2: 3.49864	Sterimol/B3: 3.99687
Sterimol/B4: 6.51398	Sterimol/L: 11.6414

Surface and Volume Properties
Accessible surface: 433.43	Positive charged surface: 279.095	Negative charged surface: 154.335	Volume: 232.375
Hydrophobic surface: 377.123	Hydrophilic surface: 56.307

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