MMsINC Database Search


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MMsINC code: MMs03446218

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

Oc1c(C(CC)C)c(ccc1C(CC)C)C

InChI:

InChI=1/C15H24O/c1-6-10(3)13-9-8-12(5)14(15(13)16)11(4)7-2/h8-11,16H,6-7H2,1-5H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2748 kcal/mol

Physical Properties
Molecular Weight: 220.356 g/mol	logS: -4.90911	SlogP: 4.72762	Reactive groups: 0

Topological Properties
Globularity: 0.134581	Sterimol/B1: 2.79081	Sterimol/B2: 3.13035	Sterimol/B3: 4.71369
Sterimol/B4: 6.24511	Sterimol/L: 13.1809

Surface and Volume Properties
Accessible surface: 475.43	Positive charged surface: 325.643	Negative charged surface: 149.787	Volume: 253.5
Hydrophobic surface: 370.2	Hydrophilic surface: 105.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.