MMsINC Database Search


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MMsINC code: MMs03445169

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C)c1cc2c(c3c(cc2)C(CC)C(CC3)C(OC)=O)cc1

InChI:

InChI=1/C19H22O3/c1-4-14-16-7-5-12-11-13(21-2)6-8-15(12)17(16)9-10-18(14)19(20)22-3/h5-8,11,14,18H,4,9-10H2,1-3H3/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7853 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.24235	SlogP: 4.07737	Reactive groups: 0

Topological Properties
Globularity: 0.0488974	Sterimol/B1: 2.02762	Sterimol/B2: 2.59053	Sterimol/B3: 4.67001
Sterimol/B4: 6.15514	Sterimol/L: 17.1601

Surface and Volume Properties
Accessible surface: 532.28	Positive charged surface: 382.028	Negative charged surface: 141.597	Volume: 298.875
Hydrophobic surface: 474.467	Hydrophilic surface: 57.813

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

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.