MMsINC Database Search


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MMsINC code: MMs00044551

Type: Neutral
Formula: C₂₀H₁₇O₃+

SMILES:

[o+]1c(cc(cc1C(OCC)=O)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H17O3/c1-2-22-20(21)19-14-17(15-9-5-3-6-10-15)13-18(23-19)16-11-7-4-8-12-16/h3-14H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.475 kcal/mol

Physical Properties
Molecular Weight: 305.353 g/mol	logS: -6.9412	SlogP: 5.0714	Reactive groups: 0

Topological Properties
Globularity: 0.00631816	Sterimol/B1: 2.37492	Sterimol/B2: 2.37538	Sterimol/B3: 2.60735
Sterimol/B4: 9.86004	Sterimol/L: 15.8714

Surface and Volume Properties
Accessible surface: 571.929	Positive charged surface: 310.547	Negative charged surface: 244.693	Volume: 306.5
Hydrophobic surface: 492.567	Hydrophilic surface: 79.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.