MMsINC Database Search


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MMsINC code: MMs02326432

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

o1c(ccc1C(OC)=O)C(CC)(C)C

InChI:

InChI=1/C11H16O3/c1-5-11(2,3)9-7-6-8(14-9)10(12)13-4/h6-7H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5608 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -2.9521	SlogP: 2.7538	Reactive groups: 0

Topological Properties
Globularity: 0.0750253	Sterimol/B1: 2.56107	Sterimol/B2: 3.62373	Sterimol/B3: 3.62458
Sterimol/B4: 5.71156	Sterimol/L: 13.3774

Surface and Volume Properties
Accessible surface: 423.422	Positive charged surface: 293.991	Negative charged surface: 129.432	Volume: 202.625
Hydrophobic surface: 318.288	Hydrophilic surface: 105.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.