MMsINC Database Search


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MMsINC code: MMs02294310

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

Oc1ccc(cc1C)C(CC)(CC)C

InChI:

InChI=1/C13H20O/c1-5-13(4,6-2)11-7-8-12(14)10(3)9-11/h7-9,14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2619 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -4.23342	SlogP: 3.77832	Reactive groups: 0

Topological Properties
Globularity: 0.206808	Sterimol/B1: 3.54586	Sterimol/B2: 3.94316	Sterimol/B3: 4.32502
Sterimol/B4: 4.84565	Sterimol/L: 11.6976

Surface and Volume Properties
Accessible surface: 412.984	Positive charged surface: 276.494	Negative charged surface: 136.49	Volume: 218.625
Hydrophobic surface: 312.496	Hydrophilic surface: 100.488

Pharmacophoric Properties
Hydrogen bond donors: 1	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.