MMsINC Database Search


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MMsINC code: MMs03000245

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

OC(C(CC)c1ccccc1)C

InChI:

InChI=1/C11H16O/c1-3-11(9(2)12)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8564 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.26157	SlogP: 2.561	Reactive groups: 0

Topological Properties
Globularity: 0.259008	Sterimol/B1: 2.43292	Sterimol/B2: 3.05866	Sterimol/B3: 4.20386
Sterimol/B4: 5.69642	Sterimol/L: 10.9798

Surface and Volume Properties
Accessible surface: 373.938	Positive charged surface: 241.374	Negative charged surface: 132.564	Volume: 187.125
Hydrophobic surface: 304.645	Hydrophilic surface: 69.293

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.