MMsINC Database Search


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MMsINC code: MMs03379761

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

OC1(C2C(CC1)C(=CC(=O)C(C2)=C(C)C)C)C

InChI:

InChI=1/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1094 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -2.46535	SlogP: 3.0191	Reactive groups: 1

Topological Properties
Globularity: 0.1925	Sterimol/B1: 2.27504	Sterimol/B2: 2.99624	Sterimol/B3: 4.81788
Sterimol/B4: 7.81311	Sterimol/L: 11.6767

Surface and Volume Properties
Accessible surface: 448.929	Positive charged surface: 294.608	Negative charged surface: 154.321	Volume: 246
Hydrophobic surface: 354.664	Hydrophilic surface: 94.265

Pharmacophoric Properties
Hydrogen bond donors: 1	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.