MMsINC Database Search


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MMsINC code: MMs02864721

Type: Neutral
Formula: C₁₁H₁₄O

SMILES:

O=C(C(CC)c1ccccc1)C

InChI:

InChI=1/C11H14O/c1-3-11(9(2)12)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6109 kcal/mol

Physical Properties
Molecular Weight: 162.232 g/mol	logS: -2.47561	SlogP: 2.7692	Reactive groups: 0

Topological Properties
Globularity: 0.237926	Sterimol/B1: 2.46505	Sterimol/B2: 3.27972	Sterimol/B3: 3.97879
Sterimol/B4: 5.73322	Sterimol/L: 10.8931

Surface and Volume Properties
Accessible surface: 381.865	Positive charged surface: 231.197	Negative charged surface: 150.668	Volume: 180
Hydrophobic surface: 336.936	Hydrophilic surface: 44.929

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.