MMsINC Database Search


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MMsINC code: MMs02440168

Type: Neutral
Formula: C₁₀H₁₆O₂

SMILES:

OC1C2(CCC(C2(C)C)C1=O)C

InChI:

InChI=1/C10H16O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6,8,12H,4-5H2,1-3H3/t6-,8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7968 kcal/mol

Physical Properties
Molecular Weight: 168.236 g/mol	logS: -1.68736	SlogP: 1.3725	Reactive groups: 0

Topological Properties
Globularity: 0.803123	Sterimol/B1: 2.50087	Sterimol/B2: 2.52462	Sterimol/B3: 5.43883
Sterimol/B4: 5.60399	Sterimol/L: 8.57449

Surface and Volume Properties
Accessible surface: 341.506	Positive charged surface: 227.571	Negative charged surface: 113.936	Volume: 174.375
Hydrophobic surface: 215.572	Hydrophilic surface: 125.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.