MMsINC Database Search


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MMsINC code: MMs00712528

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(CCCOc1cc(ccc1)C=O)c1ccccc1OC

InChI:

InChI=1/C17H18O4/c1-19-16-8-2-3-9-17(16)21-11-5-10-20-15-7-4-6-14(12-15)13-18/h2-4,6-9,12-13H,5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5363 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.53824	SlogP: 3.3556	Reactive groups: 1

Topological Properties
Globularity: 0.00702022	Sterimol/B1: 2.37863	Sterimol/B2: 2.37866	Sterimol/B3: 2.56961
Sterimol/B4: 7.29744	Sterimol/L: 18.4994

Surface and Volume Properties
Accessible surface: 571.505	Positive charged surface: 387.015	Negative charged surface: 184.489	Volume: 284.375
Hydrophobic surface: 490.021	Hydrophilic surface: 81.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.