MMsINC Database Search


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MMsINC code: MMs02168651

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)=79.7847 kcal/mol

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

Topological Properties
Globularity: 0.398506	Sterimol/B1: 2.01521	Sterimol/B2: 3.65583	Sterimol/B3: 3.67222
Sterimol/B4: 5.56792	Sterimol/L: 8.92939

Surface and Volume Properties
Accessible surface: 329.987	Positive charged surface: 247.937	Negative charged surface: 82.0495	Volume: 162.875
Hydrophobic surface: 219.164	Hydrophilic surface: 110.823

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.