MMsINC Database Search


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MMsINC code: MMs02288118

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

Oc1ccc(O)cc1CCC(OCCc1ccccc1)=O

InChI:

InChI=1/C17H18O4/c18-15-7-8-16(19)14(12-15)6-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-5,7-8,12,18-19H,6,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1796 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -2.81547	SlogP: 2.81624	Reactive groups: 1

Topological Properties
Globularity: 0.0278364	Sterimol/B1: 2.7514	Sterimol/B2: 3.80598	Sterimol/B3: 4.08222
Sterimol/B4: 4.26527	Sterimol/L: 18.7335

Surface and Volume Properties
Accessible surface: 565.932	Positive charged surface: 346.516	Negative charged surface: 219.416	Volume: 280.5
Hydrophobic surface: 432.553	Hydrophilic surface: 133.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.