MMsINC Database Search


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MMsINC code: MMs02201888

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

Oc1cc(O)c(cc1C(=O)Cc1ccccc1)CCCCC

InChI:

InChI=1/C19H22O3/c1-2-3-5-10-15-12-16(19(22)13-17(15)20)18(21)11-14-8-6-4-7-9-14/h4,6-9,12-13,20,22H,2-3,5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8687 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.01661	SlogP: 4.25584	Reactive groups: 0

Topological Properties
Globularity: 0.0528989	Sterimol/B1: 2.31057	Sterimol/B2: 3.47215	Sterimol/B3: 3.7225
Sterimol/B4: 8.07682	Sterimol/L: 17.7683

Surface and Volume Properties
Accessible surface: 585.838	Positive charged surface: 387.044	Negative charged surface: 198.794	Volume: 307.25
Hydrophobic surface: 461.777	Hydrophilic surface: 124.061

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.