MMsINC Database Search


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MMsINC code: MMs02356712

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

OC1(CC2C(CC1)C(=CCC2C(C)C)C)C

InChI:

InChI=1/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.698 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -3.85693	SlogP: 3.7759	Reactive groups: 0

Topological Properties
Globularity: 0.176161	Sterimol/B1: 2.28241	Sterimol/B2: 3.33535	Sterimol/B3: 3.36017
Sterimol/B4: 8.67966	Sterimol/L: 10.9835

Surface and Volume Properties
Accessible surface: 445.913	Positive charged surface: 326.818	Negative charged surface: 119.095	Volume: 251.875
Hydrophobic surface: 341.154	Hydrophilic surface: 104.759

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.