MMsINC Database Search


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MMsINC code: MMs00747180

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(CCCCOc1cc(ccc1)C=O)c1ccc(cc1OC)C

InChI:

InChI=1/C19H22O4/c1-15-8-9-18(19(12-15)21-2)23-11-4-3-10-22-17-7-5-6-16(13-17)14-20/h5-9,12-14H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4713 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -4.21393	SlogP: 4.05412	Reactive groups: 1

Topological Properties
Globularity: 0.00721503	Sterimol/B1: 2.37702	Sterimol/B2: 2.51215	Sterimol/B3: 2.79375
Sterimol/B4: 7.19985	Sterimol/L: 21.0336

Surface and Volume Properties
Accessible surface: 629.096	Positive charged surface: 434.285	Negative charged surface: 194.811	Volume: 320.25
Hydrophobic surface: 547.367	Hydrophilic surface: 81.729

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.