MMsINC Database Search


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MMsINC code: MMs00021753

Type: Neutral
Formula: C₉H₁₂O

SMILES:

Oc1cc(ccc1)CCC

InChI:

InChI=1/C9H12O/c1-2-4-8-5-3-6-9(10)7-8/h3,5-7,10H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5486 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -2.52729	SlogP: 2.34467	Reactive groups: 0

Topological Properties
Globularity: 0.0690597	Sterimol/B1: 2.47209	Sterimol/B2: 3.0312	Sterimol/B3: 3.49565
Sterimol/B4: 4.23574	Sterimol/L: 11.0538

Surface and Volume Properties
Accessible surface: 348.153	Positive charged surface: 226.844	Negative charged surface: 121.309	Volume: 151.875
Hydrophobic surface: 273.229	Hydrophilic surface: 74.924

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.