MMsINC Database Search


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MMsINC code: MMs03375554

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

O=CC=1CCC2(CC=1)C(CCCC2=C)(C)C

InChI:

InChI=1/C15H22O/c1-12-5-4-8-14(2,3)15(12)9-6-13(11-16)7-10-15/h6,11H,1,4-5,7-10H2,2-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8238 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.56392	SlogP: 4.0483	Reactive groups: 1

Topological Properties
Globularity: 0.337057	Sterimol/B1: 2.35735	Sterimol/B2: 3.45276	Sterimol/B3: 5.04892
Sterimol/B4: 5.43255	Sterimol/L: 11.2994

Surface and Volume Properties
Accessible surface: 411.248	Positive charged surface: 282.667	Negative charged surface: 128.581	Volume: 236.75
Hydrophobic surface: 291.266	Hydrophilic surface: 119.982

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

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.