MMsINC Database Search


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MMsINC code: MMs00592140

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)c1cc(OC)ccc1)c1ccc(cc1)CCC

InChI:

InChI=1/C17H18O3/c1-3-5-13-8-10-15(11-9-13)20-17(18)14-6-4-7-16(12-14)19-2/h4,6-12H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6888 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -5.05368	SlogP: 3.86687	Reactive groups: 0

Topological Properties
Globularity: 0.0297147	Sterimol/B1: 2.80047	Sterimol/B2: 3.27377	Sterimol/B3: 3.80202
Sterimol/B4: 4.31497	Sterimol/L: 18.9324

Surface and Volume Properties
Accessible surface: 547.903	Positive charged surface: 359.807	Negative charged surface: 188.096	Volume: 276.5
Hydrophobic surface: 484.487	Hydrophilic surface: 63.416

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.