MMsINC Database Search


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MMsINC code: MMs03507965

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O1CC(c2c(C1)cccc2)C

InChI:

InChI=1/C10H12O/c1-8-6-11-7-9-4-2-3-5-10(8)9/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)=40.7686 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -1.88672	SlogP: 2.5867	Reactive groups: 0

Topological Properties
Globularity: 0.089455	Sterimol/B1: 2.51884	Sterimol/B2: 2.54069	Sterimol/B3: 3.36699
Sterimol/B4: 5.85182	Sterimol/L: 9.97498

Surface and Volume Properties
Accessible surface: 330.905	Positive charged surface: 227.219	Negative charged surface: 103.686	Volume: 157.375
Hydrophobic surface: 285.312	Hydrophilic surface: 45.593

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.