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MMsINC code: MMs02280608

Type: Ionized
Formula: C₁₉H₂₃O₄-

SMILES:

O(C(=O)C(CC(=O)[O-])C1=CCCCC1(C)c1ccccc1)CC

InChI:

InChI=1/C19H24O4/c1-3-23-18(22)15(13-17(20)21)16-11-7-8-12-19(16,2)14-9-5-4-6-10-14/h4-6,9-11,15H,3,7-8,12-13H2,1-2H3,(H,20,21)/p-1/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5693 kcal/mol

Physical Properties
Molecular Weight: 315.389 g/mol	logS: -4.64327	SlogP: 2.3739	Reactive groups: 0

Topological Properties
Globularity: 0.453114	Sterimol/B1: 3.86234	Sterimol/B2: 4.9875	Sterimol/B3: 6.14534
Sterimol/B4: 6.398	Sterimol/L: 12.9895

Surface and Volume Properties
Accessible surface: 552.998	Positive charged surface: 351.233	Negative charged surface: 201.765	Volume: 317.875
Hydrophobic surface: 419.484	Hydrophilic surface: 133.514

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:

MMs02280607
NCID-ZINC01637855