MMsINC Database Search


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MMsINC code: MMs00015621

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC1CCCc2c1cccc2O

InChI:

InChI=1/C10H12O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,10-12H,2,4,6H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8386 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.38136	SlogP: 1.85737	Reactive groups: 0

Topological Properties
Globularity: 0.0878576	Sterimol/B1: 2.87795	Sterimol/B2: 2.931	Sterimol/B3: 3.20444
Sterimol/B4: 5.37201	Sterimol/L: 10.0672

Surface and Volume Properties
Accessible surface: 347.708	Positive charged surface: 227.75	Negative charged surface: 119.957	Volume: 163.25
Hydrophobic surface: 261.2	Hydrophilic surface: 86.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.