MMsINC Database Search


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MMsINC code: MMs00287416

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

o1cccc1C(OC1CC(CCC1C(C)C)C)=O

InChI:

InChI=1/C15H22O3/c1-10(2)12-7-6-11(3)9-14(12)18-15(16)13-5-4-8-17-13/h4-5,8,10-12,14H,6-7,9H2,1-3H3/t11-,12+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5921 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -4.73675	SlogP: 3.8972	Reactive groups: 0

Topological Properties
Globularity: 0.126137	Sterimol/B1: 2.26854	Sterimol/B2: 3.34232	Sterimol/B3: 3.59385
Sterimol/B4: 8.9047	Sterimol/L: 13.8467

Surface and Volume Properties
Accessible surface: 498.682	Positive charged surface: 316.876	Negative charged surface: 181.807	Volume: 261.75
Hydrophobic surface: 398.863	Hydrophilic surface: 99.819

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.