MMsINC Database Search


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MMsINC code: MMs02664633

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O(C(=O)c1cc(ccc1)C(=O)CC)c1ccccc1

InChI:

InChI=1/C16H14O3/c1-2-15(17)12-7-6-8-13(11-12)16(18)19-14-9-4-3-5-10-14/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1523 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.01298	SlogP: 3.4985	Reactive groups: 0

Topological Properties
Globularity: 0.0414799	Sterimol/B1: 2.34507	Sterimol/B2: 3.35378	Sterimol/B3: 3.78963
Sterimol/B4: 6.25894	Sterimol/L: 17.1011

Surface and Volume Properties
Accessible surface: 506.959	Positive charged surface: 286.723	Negative charged surface: 220.236	Volume: 251.625
Hydrophobic surface: 420.948	Hydrophilic surface: 86.011

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.