MMsINC Database Search


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MMsINC code: MMs00015497

Type: Neutral
Formula: C₁₁H₁₂O

SMILES:

O=C1CCc2c(cccc2)C1C

InChI:

InChI=1/C11H12O/c1-8-10-5-3-2-4-9(10)6-7-11(8)12/h2-5,8H,6-7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7342 kcal/mol

Physical Properties
Molecular Weight: 160.216 g/mol	logS: -2.01882	SlogP: 2.30537	Reactive groups: 0

Topological Properties
Globularity: 0.136459	Sterimol/B1: 2.31499	Sterimol/B2: 2.3688	Sterimol/B3: 4.00389
Sterimol/B4: 5.96185	Sterimol/L: 10.0797

Surface and Volume Properties
Accessible surface: 347.316	Positive charged surface: 205.58	Negative charged surface: 141.736	Volume: 168.75
Hydrophobic surface: 287.275	Hydrophilic surface: 60.041

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.