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MMsINC code: MMs00836835

Type: Ionized
Formula: C₁₈H₁₉O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])C1CC(CC=C1C)C(C)=C

InChI:

InChI=1/C18H20O4/c1-11(2)13-9-8-12(3)16(10-13)22-18(21)15-7-5-4-6-14(15)17(19)20/h4-8,13,16H,1,9-10H2,2-3H3,(H,19,20)/p-1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5415 kcal/mol

Physical Properties
Molecular Weight: 299.346 g/mol	logS: -4.27522	SlogP: 2.5079	Reactive groups: 0

Topological Properties
Globularity: 0.112587	Sterimol/B1: 2.4775	Sterimol/B2: 3.29817	Sterimol/B3: 4.39653
Sterimol/B4: 7.85876	Sterimol/L: 15.0349

Surface and Volume Properties
Accessible surface: 542.946	Positive charged surface: 290.916	Negative charged surface: 252.03	Volume: 299.375
Hydrophobic surface: 392.377	Hydrophilic surface: 150.569

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

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Parent related molecule:

MMs00836834
CHEMDIV-ZINC00187152