MMsINC Database Search


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MMsINC code: MMs01742739

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC1c2c(CC1CO)cccc2

InChI:

InChI=1/C10H12O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,8,10-12H,5-6H2/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9123 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.21356	SlogP: 0.98007	Reactive groups: 0

Topological Properties
Globularity: 0.198866	Sterimol/B1: 2.85748	Sterimol/B2: 2.93165	Sterimol/B3: 3.77524
Sterimol/B4: 5.30843	Sterimol/L: 10.441

Surface and Volume Properties
Accessible surface: 365.222	Positive charged surface: 245.111	Negative charged surface: 120.111	Volume: 164.75
Hydrophobic surface: 269.067	Hydrophilic surface: 96.155

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.