MMsINC Database Search


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MMsINC code: MMs02168652

Type: Neutral
Formula: C₉H₁₆O₂

SMILES:

OC1C2CCC(C1O)C2(C)C

InChI:

InChI=1/C9H16O2/c1-9(2)5-3-4-6(9)8(11)7(5)10/h5-8,10-11H,3-4H2,1-2H3/t5-,6+,7-,8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7358 kcal/mol

Physical Properties
Molecular Weight: 156.225 g/mol	logS: -1.27155	SlogP: 0.7742	Reactive groups: 0

Topological Properties
Globularity: 0.429804	Sterimol/B1: 2.91301	Sterimol/B2: 3.66183	Sterimol/B3: 3.66586
Sterimol/B4: 5.02815	Sterimol/L: 8.54279

Surface and Volume Properties
Accessible surface: 328.748	Positive charged surface: 250.545	Negative charged surface: 78.2029	Volume: 162.5
Hydrophobic surface: 220.757	Hydrophilic surface: 107.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.