MMsINC Database Search


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MMsINC code: MMs00057612

Type: Neutral
Formula: C₉H₁₆O

SMILES:

OC1C2CC(C(C1)C2)(C)C

InChI:

InChI=1/C9H16O/c1-9(2)5-6-3-7(9)4-8(6)10/h6-8,10H,3-5H2,1-2H3/t6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.423 kcal/mol

Physical Properties
Molecular Weight: 140.226 g/mol	logS: -1.98931	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.358904	Sterimol/B1: 1.97182	Sterimol/B2: 3.32436	Sterimol/B3: 3.80948
Sterimol/B4: 5.40725	Sterimol/L: 9.60974

Surface and Volume Properties
Accessible surface: 327.265	Positive charged surface: 243.363	Negative charged surface: 83.9025	Volume: 156.625
Hydrophobic surface: 243.648	Hydrophilic surface: 83.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.