MMsINC Database Search


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MMsINC code: MMs03384492

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

o1cc(cc1)CC(O)C(OCCCC)=O

InChI:

InChI=1/C11H16O4/c1-2-3-5-15-11(13)10(12)7-9-4-6-14-8-9/h4,6,8,10,12H,2-3,5,7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.578 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -2.26839	SlogP: 1.52627	Reactive groups: 0

Topological Properties
Globularity: 0.0368751	Sterimol/B1: 2.76865	Sterimol/B2: 2.87163	Sterimol/B3: 3.17829
Sterimol/B4: 5.31656	Sterimol/L: 15.3854

Surface and Volume Properties
Accessible surface: 461.363	Positive charged surface: 292.644	Negative charged surface: 168.719	Volume: 211.625
Hydrophobic surface: 352.191	Hydrophilic surface: 109.172

Pharmacophoric Properties
Hydrogen bond donors: 1	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.