MMsINC Database Search


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MMsINC code: MMs03298501

Type: Neutral
Formula: C₉H₁₆O

SMILES:

OCC1CCC(=CC1C)C

InChI:

InChI=1/C9H16O/c1-7-3-4-9(6-10)8(2)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7612 kcal/mol

Physical Properties
Molecular Weight: 140.226 g/mol	logS: -1.24367	SlogP: 1.9711	Reactive groups: 0

Topological Properties
Globularity: 0.151417	Sterimol/B1: 2.38812	Sterimol/B2: 2.47736	Sterimol/B3: 3.67867
Sterimol/B4: 5.44438	Sterimol/L: 10.622

Surface and Volume Properties
Accessible surface: 344.722	Positive charged surface: 260.627	Negative charged surface: 84.0951	Volume: 159.625
Hydrophobic surface: 263.892	Hydrophilic surface: 80.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.