MMsINC Database Search


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MMsINC code: MMs02428975

Type: Neutral
Formula: C₁₆H₂₂O

SMILES:

Oc1ccc(cc1)C(C)(C)C1CCC(=CC1)C

InChI:

InChI=1/C16H22O/c1-12-4-6-13(7-5-12)16(2,3)14-8-10-15(17)11-9-14/h4,8-11,13,17H,5-7H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2527 kcal/mol

Physical Properties
Molecular Weight: 230.351 g/mol	logS: -4.68265	SlogP: 4.4162	Reactive groups: 0

Topological Properties
Globularity: 0.107492	Sterimol/B1: 3.09717	Sterimol/B2: 3.49224	Sterimol/B3: 3.65309
Sterimol/B4: 5.74739	Sterimol/L: 13.6595

Surface and Volume Properties
Accessible surface: 458.296	Positive charged surface: 302.445	Negative charged surface: 155.851	Volume: 253.25
Hydrophobic surface: 358.168	Hydrophilic surface: 100.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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.