MMsINC Database Search


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MMsINC code: MMs03222443

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

O=C(\C=C\C=1C(CCCC=1C)(C)C)CC

InChI:

InChI=1/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9H,5-7,10H2,1-4H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9349 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.08311	SlogP: 4.0483	Reactive groups: 1

Topological Properties
Globularity: 0.115859	Sterimol/B1: 3.51546	Sterimol/B2: 3.596	Sterimol/B3: 4.04992
Sterimol/B4: 5.02134	Sterimol/L: 13.5174

Surface and Volume Properties
Accessible surface: 450.362	Positive charged surface: 322.44	Negative charged surface: 127.922	Volume: 234.875
Hydrophobic surface: 362.611	Hydrophilic surface: 87.751

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

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.