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MMsINC code: MMs02398560

Type: Ionized
Formula: C₁₉H₂₁O₃-

SMILES:

O(C)c1cc2c(c3c(cc2)C(CC)C(CC3)(C(=O)[O-])C)cc1

InChI:

InChI=1/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/p-1/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.607 kcal/mol

Physical Properties
Molecular Weight: 297.374 g/mol	logS: -5.29224	SlogP: 3.04437	Reactive groups: 0

Topological Properties
Globularity: 0.057775	Sterimol/B1: 3.05729	Sterimol/B2: 3.1879	Sterimol/B3: 4.11267
Sterimol/B4: 6.01994	Sterimol/L: 15.7644

Surface and Volume Properties
Accessible surface: 521.957	Positive charged surface: 329.765	Negative charged surface: 179.969	Volume: 299.75
Hydrophobic surface: 422.188	Hydrophilic surface: 99.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02398559
NCID-ZINC04726630