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MMsINC code: MMs02333606

Type: Ionized
Formula: C₁₉H₂₃O₄-

SMILES:

O(C)c1c2c(ccc1)C1(C(CC2)C(C)(C)C(=O)CC1)CC(=O)[O-]

InChI:

InChI=1/C19H24O4/c1-18(2)15-8-7-12-13(5-4-6-14(12)23-3)19(15,11-17(21)22)10-9-16(18)20/h4-6,15H,7-11H2,1-3H3,(H,21,22)/p-1/t15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2281 kcal/mol

Physical Properties
Molecular Weight: 315.389 g/mol	logS: -2.98238	SlogP: 2.02447	Reactive groups: 0

Topological Properties
Globularity: 0.163467	Sterimol/B1: 2.34491	Sterimol/B2: 2.5959	Sterimol/B3: 5.45875
Sterimol/B4: 7.70596	Sterimol/L: 13.3132

Surface and Volume Properties
Accessible surface: 515.432	Positive charged surface: 339.852	Negative charged surface: 175.58	Volume: 310
Hydrophobic surface: 377.658	Hydrophilic surface: 137.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs02333605
NCID-ZINC01704942