MMsINC Database Search


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MMsINC code: MMs02845057

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C(C)C)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-11(2)19-13-8-9-14(15(17)10-13)16(18)12-6-4-3-5-7-12/h3-11,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.474 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.80054	SlogP: 3.4104	Reactive groups: 0

Topological Properties
Globularity: 0.0714454	Sterimol/B1: 3.78566	Sterimol/B2: 3.95161	Sterimol/B3: 4.11219
Sterimol/B4: 4.44251	Sterimol/L: 15.4755

Surface and Volume Properties
Accessible surface: 503.721	Positive charged surface: 295.537	Negative charged surface: 208.185	Volume: 255.625
Hydrophobic surface: 383.193	Hydrophilic surface: 120.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.