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MMsINC code: MMs02660246

Type: Neutral
Formula: C₁₁H₂₀O₂

SMILES:

OC(=O)C1(CC(C)C(CC1)(C)C)C

InChI:

InChI=1/C11H20O2/c1-8-7-11(4,9(12)13)6-5-10(8,2)3/h8H,5-7H2,1-4H3,(H,12,13)/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4498 kcal/mol

Physical Properties
Molecular Weight: 184.279 g/mol	logS: -3.18833	SlogP: 2.9235	Reactive groups: 0

Topological Properties
Globularity: 0.311026	Sterimol/B1: 2.45921	Sterimol/B2: 3.47014	Sterimol/B3: 3.64125
Sterimol/B4: 5.95233	Sterimol/L: 10.8874

Surface and Volume Properties
Accessible surface: 375.843	Positive charged surface: 254.127	Negative charged surface: 121.716	Volume: 195.75
Hydrophobic surface: 225.11	Hydrophilic surface: 150.733

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

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

MMs02660247
PUBCHEM-ZINC00345858