MMsINC Database Search


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MMsINC code: MMs02440166

Type: Neutral
Formula: C₉H₁₆O

SMILES:

OC1C2CCC(C1)C2(C)C

InChI:

InChI=1/C9H16O/c1-9(2)6-3-4-7(9)8(10)5-6/h6-8,10H,3-5H2,1-2H3/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2723 kcal/mol

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

Topological Properties
Globularity: 0.438786	Sterimol/B1: 3.18666	Sterimol/B2: 3.4281	Sterimol/B3: 3.87228
Sterimol/B4: 4.42171	Sterimol/L: 9.01296

Surface and Volume Properties
Accessible surface: 323.364	Positive charged surface: 241.132	Negative charged surface: 82.2312	Volume: 154.125
Hydrophobic surface: 245.072	Hydrophilic surface: 78.292

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.