MMsINC Database Search


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MMsINC code: MMs02226151

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccccc1)C(=O)COCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6762 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.67715	SlogP: 3.4794	Reactive groups: 1

Topological Properties
Globularity: 0.0368712	Sterimol/B1: 2.39675	Sterimol/B2: 3.61759	Sterimol/B3: 3.6188
Sterimol/B4: 4.11678	Sterimol/L: 18.3374

Surface and Volume Properties
Accessible surface: 545.884	Positive charged surface: 322.887	Negative charged surface: 222.996	Volume: 256
Hydrophobic surface: 484.35	Hydrophilic surface: 61.534

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.