MMsINC Database Search


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MMsINC code: MMs02377337

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(CCOC(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O3/c17-16(13-14-7-3-1-4-8-14)19-12-11-18-15-9-5-2-6-10-15/h1-10H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6273 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.6728	SlogP: 2.85127	Reactive groups: 1

Topological Properties
Globularity: 0.0323845	Sterimol/B1: 3.13393	Sterimol/B2: 3.64981	Sterimol/B3: 3.85105
Sterimol/B4: 3.93817	Sterimol/L: 18.0331

Surface and Volume Properties
Accessible surface: 533.287	Positive charged surface: 329.222	Negative charged surface: 204.065	Volume: 259.375
Hydrophobic surface: 494.988	Hydrophilic surface: 38.299

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.