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MMsINC code: MMs02343465

Type: Neutral
Formula: C₁₁H₁₈O₂

SMILES:

OC(=O)C=1CC(CCC=1)C(C)(C)C

InChI:

InChI=1/C11H18O2/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h5,9H,4,6-7H2,1-3H3,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3789 kcal/mol

Physical Properties
Molecular Weight: 182.263 g/mol	logS: -3.41924	SlogP: 2.8436	Reactive groups: 0

Topological Properties
Globularity: 0.17575	Sterimol/B1: 2.84944	Sterimol/B2: 3.9419	Sterimol/B3: 3.95522
Sterimol/B4: 4.6983	Sterimol/L: 11.4163

Surface and Volume Properties
Accessible surface: 384.169	Positive charged surface: 255.836	Negative charged surface: 128.334	Volume: 196.25
Hydrophobic surface: 223.305	Hydrophilic surface: 160.864

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

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

MMs02343466
NCID-ZINC01718085