MMsINC Database Search


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MMsINC code: MMs00233329

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

O1CC2CC(C1c1ccccc1)C(=CC2)C

InChI:

InChI=1/C15H18O/c1-11-7-8-12-9-14(11)15(16-10-12)13-5-3-2-4-6-13/h2-7,12,14-15H,8-10H2,1H3/t12-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5431 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -2.55148	SlogP: 3.8259	Reactive groups: 0

Topological Properties
Globularity: 0.180258	Sterimol/B1: 2.29217	Sterimol/B2: 2.70701	Sterimol/B3: 4.42661
Sterimol/B4: 6.18458	Sterimol/L: 12.158

Surface and Volume Properties
Accessible surface: 416.124	Positive charged surface: 279.836	Negative charged surface: 136.288	Volume: 225.125
Hydrophobic surface: 391.61	Hydrophilic surface: 24.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.