MMsINC Database Search


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MMsINC code: MMs02671787

Type: Ionized
Formula: C₁₉H₁₉O₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])C(C(CC)c1ccccc1)C

InChI:

InChI=1/C19H20O4/c1-3-15(14-9-5-4-6-10-14)13(2)23-19(22)17-12-8-7-11-16(17)18(20)21/h4-13,15H,3H2,1-2H3,(H,20,21)/p-1/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7022 kcal/mol

Physical Properties
Molecular Weight: 311.357 g/mol	logS: -4.87003	SlogP: 2.7892	Reactive groups: 0

Topological Properties
Globularity: 0.241579	Sterimol/B1: 2.19435	Sterimol/B2: 2.22663	Sterimol/B3: 6.47634
Sterimol/B4: 7.53272	Sterimol/L: 13.6723

Surface and Volume Properties
Accessible surface: 550.067	Positive charged surface: 309.433	Negative charged surface: 240.634	Volume: 308.75
Hydrophobic surface: 423.479	Hydrophilic surface: 126.588

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:

MMs02671786
PUBCHEM-ZINC00390813