MMsINC Database Search


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MMsINC code: MMs02678120

Type: Ionized
Formula: C₁₉H₁₉O₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9841 kcal/mol

Physical Properties
Molecular Weight: 311.357 g/mol	logS: -4.55658	SlogP: 2.7892	Reactive groups: 0

Topological Properties
Globularity: 0.219117	Sterimol/B1: 2.53485	Sterimol/B2: 4.03393	Sterimol/B3: 4.7359
Sterimol/B4: 10.1183	Sterimol/L: 13.0711

Surface and Volume Properties
Accessible surface: 541.215	Positive charged surface: 305.096	Negative charged surface: 236.119	Volume: 311.5
Hydrophobic surface: 430.301	Hydrophilic surface: 110.914

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:

MMs02678119
PUBCHEM-ZINC00409673