MMsINC Database Search


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MMsINC code: MMs02425383

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(C(=O)C)C1C(CC(=CC1=O)C)(C)C

InChI:

InChI=1/C11H16O3/c1-7-5-9(13)10(14-8(2)12)11(3,4)6-7/h5,10H,6H2,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0568 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.80971	SlogP: 1.8634	Reactive groups: 1

Topological Properties
Globularity: 0.286695	Sterimol/B1: 2.28001	Sterimol/B2: 2.50941	Sterimol/B3: 5.22305
Sterimol/B4: 6.32438	Sterimol/L: 11.2938

Surface and Volume Properties
Accessible surface: 406.963	Positive charged surface: 250.719	Negative charged surface: 156.244	Volume: 200.375
Hydrophobic surface: 305.799	Hydrophilic surface: 101.164

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.