MMsINC Database Search


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MMsINC code: MMs02434559

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(C)c1c2c(ccc1)C(O)CC1CC(O)c3c(C12)cccc3

InChI:

InChI=1/C19H20O3/c1-22-17-8-4-7-14-16(21)10-11-9-15(20)12-5-2-3-6-13(12)18(11)19(14)17/h2-8,11,15-16,18,20-21H,9-10H2,1H3/t11-,15-,16+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.749 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -3.43234	SlogP: 3.5085	Reactive groups: 0

Topological Properties
Globularity: 0.171529	Sterimol/B1: 2.07022	Sterimol/B2: 2.13138	Sterimol/B3: 4.93241
Sterimol/B4: 8.55584	Sterimol/L: 12.3655

Surface and Volume Properties
Accessible surface: 500.547	Positive charged surface: 336.604	Negative charged surface: 163.942	Volume: 287.5
Hydrophobic surface: 414.547	Hydrophilic surface: 86

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.