MMsINC Database Search


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MMsINC code: MMs02757725

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)c1ccc(OCC)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C17H18O3/c1-3-13-5-9-16(10-6-13)20-17(18)14-7-11-15(12-8-14)19-4-2/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3547 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.86567	SlogP: 3.86687	Reactive groups: 0

Topological Properties
Globularity: 0.0306804	Sterimol/B1: 2.37104	Sterimol/B2: 2.71338	Sterimol/B3: 4.15447
Sterimol/B4: 5.24403	Sterimol/L: 19.1907

Surface and Volume Properties
Accessible surface: 551.171	Positive charged surface: 346.018	Negative charged surface: 205.153	Volume: 277.125
Hydrophobic surface: 467.8	Hydrophilic surface: 83.371

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.