MMsINC Database Search


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MMsINC code: MMs00048805

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1ccc(cc1)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H16O3/c1-3-19-16(17)14-6-4-12(5-7-14)13-8-10-15(18-2)11-9-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3015 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.57058	SlogP: 3.5389	Reactive groups: 0

Topological Properties
Globularity: 0.00645997	Sterimol/B1: 2.37547	Sterimol/B2: 2.37798	Sterimol/B3: 3.26676
Sterimol/B4: 5.20695	Sterimol/L: 18.7569

Surface and Volume Properties
Accessible surface: 512.251	Positive charged surface: 314.697	Negative charged surface: 186.483	Volume: 258
Hydrophobic surface: 441.305	Hydrophilic surface: 70.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.