MMsINC Database Search


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MMsINC code: MMs00012586

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1c(cccc1C(CC)C)C(CC)C

InChI:

InChI=1/C14H22O/c1-5-10(3)12-8-7-9-13(14(12)15)11(4)6-2/h7-11,15H,5-6H2,1-4H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0116 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.43519	SlogP: 4.4192	Reactive groups: 0

Topological Properties
Globularity: 0.120273	Sterimol/B1: 2.54141	Sterimol/B2: 3.22071	Sterimol/B3: 4.61224
Sterimol/B4: 5.92556	Sterimol/L: 13.7119

Surface and Volume Properties
Accessible surface: 463.927	Positive charged surface: 317.456	Negative charged surface: 146.471	Volume: 237.75
Hydrophobic surface: 345.702	Hydrophilic surface: 118.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.