MMsINC Database Search


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MMsINC code: MMs02345708

Type: Neutral
Formula: C₁₁H₂₀O₂

SMILES:

OC1CCC(CC1)C(=O)C(C)(C)C

InChI:

InChI=1/C11H20O2/c1-11(2,3)10(13)8-4-6-9(12)7-5-8/h8-9,12H,4-7H2,1-3H3/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3049 kcal/mol

Physical Properties
Molecular Weight: 184.279 g/mol	logS: -1.04442	SlogP: 2.1527	Reactive groups: 0

Topological Properties
Globularity: 0.175113	Sterimol/B1: 2.48216	Sterimol/B2: 3.59463	Sterimol/B3: 3.97679
Sterimol/B4: 4.44938	Sterimol/L: 11.4759

Surface and Volume Properties
Accessible surface: 395.302	Positive charged surface: 283.078	Negative charged surface: 112.225	Volume: 199.375
Hydrophobic surface: 281.491	Hydrophilic surface: 113.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.