MMsINC Database Search


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MMsINC code: MMs00096514

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O1CC2CC(C1c1ccccc1O)C(=CC2)C

InChI:

InChI=1/C15H18O2/c1-10-6-7-11-8-13(10)15(17-9-11)12-4-2-3-5-14(12)16/h2-6,11,13,15-16H,7-9H2,1H3/t11-,13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.89 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -2.18953	SlogP: 3.5315	Reactive groups: 0

Topological Properties
Globularity: 0.222752	Sterimol/B1: 2.38785	Sterimol/B2: 2.94544	Sterimol/B3: 4.73171
Sterimol/B4: 6.12015	Sterimol/L: 12.1163

Surface and Volume Properties
Accessible surface: 423.073	Positive charged surface: 282.72	Negative charged surface: 140.353	Volume: 232.75
Hydrophobic surface: 369.271	Hydrophilic surface: 53.802

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.