MMsINC Database Search


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MMsINC code: MMs02309986

Type: Neutral
Formula: C₁₅H₂₀O₂

SMILES:

O=C1CC(CC1)C1CC2C(=CC(=O)CC2)CC1

InChI:

InChI=1/C15H20O2/c16-14-5-3-11-7-10(1-2-12(11)8-14)13-4-6-15(17)9-13/h8,10-11,13H,1-7,9H2/t10-,11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0075 kcal/mol

Physical Properties
Molecular Weight: 232.323 g/mol	logS: -3.02632	SlogP: 3.0612	Reactive groups: 1

Topological Properties
Globularity: 0.0708402	Sterimol/B1: 2.72299	Sterimol/B2: 2.75429	Sterimol/B3: 3.30479
Sterimol/B4: 5.66818	Sterimol/L: 14.2498

Surface and Volume Properties
Accessible surface: 444.531	Positive charged surface: 305.765	Negative charged surface: 138.766	Volume: 239.25
Hydrophobic surface: 346.209	Hydrophilic surface: 98.322

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.