MMsINC Database Search


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MMsINC code: MMs03383801

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

Oc1c2CCCc2ccc1C

InChI:

InChI=1/C10H12O/c1-7-5-6-8-3-2-4-9(8)10(7)11/h5-6,11H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0966 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.23097	SlogP: 2.18926	Reactive groups: 0

Topological Properties
Globularity: 0.0594559	Sterimol/B1: 2.74574	Sterimol/B2: 2.79297	Sterimol/B3: 3.68892
Sterimol/B4: 4.58884	Sterimol/L: 10.6075

Surface and Volume Properties
Accessible surface: 347.572	Positive charged surface: 237.88	Negative charged surface: 109.692	Volume: 159.5
Hydrophobic surface: 309.171	Hydrophilic surface: 38.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.