MMsINC Database Search


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MMsINC code: MMs02792105

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(CC)c1ccc(cc1)-c1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9244 kcal/mol

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

Topological Properties
Globularity: 0.00755857	Sterimol/B1: 2.37537	Sterimol/B2: 2.3758	Sterimol/B3: 2.9887
Sterimol/B4: 6.10762	Sterimol/L: 17.3836

Surface and Volume Properties
Accessible surface: 513.327	Positive charged surface: 318.377	Negative charged surface: 183.879	Volume: 260.5
Hydrophobic surface: 442.176	Hydrophilic surface: 71.151

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.