MMsINC Database Search


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MMsINC code: MMs01744183

Type: Neutral
Formula: C₁₄H₂₂O₂

SMILES:

O1CC2(CO)C(C(C(=CC2C)C)C1C=C)C

InChI:

InChI=1/C14H22O2/c1-5-12-13-9(2)6-10(3)14(7-15,8-16-12)11(13)4/h5-6,10-13,15H,1,7-8H2,2-4H3/t10-,11-,12-,13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0792 kcal/mol

Physical Properties
Molecular Weight: 222.328 g/mol	logS: -1.98227	SlogP: 2.3982	Reactive groups: 0

Topological Properties
Globularity: 0.287395	Sterimol/B1: 2.54446	Sterimol/B2: 3.77902	Sterimol/B3: 3.99414
Sterimol/B4: 6.10973	Sterimol/L: 11.6349

Surface and Volume Properties
Accessible surface: 418.333	Positive charged surface: 307.081	Negative charged surface: 111.252	Volume: 235.125
Hydrophobic surface: 293.023	Hydrophilic surface: 125.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.