MMsINC Database Search


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MMsINC code: MMs02198804

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

Oc1cc(O)c(cc1C(CC)(C)C)C(=O)Cc1ccccc1

InChI:

InChI=1/C19H22O3/c1-4-19(2,3)15-11-14(17(21)12-18(15)22)16(20)10-13-8-6-5-7-9-13/h5-9,11-12,21-22H,4,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.767 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.01661	SlogP: 4.21077	Reactive groups: 0

Topological Properties
Globularity: 0.0799015	Sterimol/B1: 2.48583	Sterimol/B2: 2.9158	Sterimol/B3: 4.65223
Sterimol/B4: 7.06875	Sterimol/L: 16.115

Surface and Volume Properties
Accessible surface: 547.013	Positive charged surface: 345.662	Negative charged surface: 201.351	Volume: 304.125
Hydrophobic surface: 400.013	Hydrophilic surface: 147

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.