MMsINC Database Search


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MMsINC code: MMs02248558

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

OC1CCCc2c1cc1CCCCCc1c2

InChI:

InChI=1/C15H20O/c16-15-8-4-7-13-9-11-5-2-1-3-6-12(11)10-14(13)15/h9-10,15-16H,1-8H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0156 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -4.44822	SlogP: 3.42061	Reactive groups: 0

Topological Properties
Globularity: 0.0776668	Sterimol/B1: 2.63315	Sterimol/B2: 2.71786	Sterimol/B3: 3.55753
Sterimol/B4: 5.70305	Sterimol/L: 12.4748

Surface and Volume Properties
Accessible surface: 434.224	Positive charged surface: 321.775	Negative charged surface: 112.45	Volume: 231.5
Hydrophobic surface: 391.503	Hydrophilic surface: 42.721

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.