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MMsINC code: MMs02028313

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O=C1CC2CCC1(C)C2(CC(O)=O)C

InChI:

InChI=1/C11H16O3/c1-10-4-3-7(5-8(10)12)11(10,2)6-9(13)14/h7H,3-6H2,1-2H3,(H,13,14)/t7-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.737 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.32237	SlogP: 1.8565	Reactive groups: 0

Topological Properties
Globularity: 0.476719	Sterimol/B1: 1.969	Sterimol/B2: 4.04223	Sterimol/B3: 4.20819
Sterimol/B4: 5.95431	Sterimol/L: 10.5199

Surface and Volume Properties
Accessible surface: 366.272	Positive charged surface: 229.094	Negative charged surface: 137.178	Volume: 191.75
Hydrophobic surface: 216.509	Hydrophilic surface: 149.763

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02028314
IFLAB-ZINC04243130