MMsINC Database Search


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MMsINC code: MMs02675229

Type: Ionized
Formula: C₁₉H₁₉O₄-

SMILES:

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

InChI:

InChI=1/C19H20O4/c1-19(2,3)16(13-9-5-4-6-10-13)23-18(22)15-12-8-7-11-14(15)17(20)21/h4-12,16H,1-3H3,(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3577 kcal/mol

Physical Properties
Molecular Weight: 311.357 g/mol	logS: -4.69688	SlogP: 3.0898	Reactive groups: 0

Topological Properties
Globularity: 0.187248	Sterimol/B1: 3.45465	Sterimol/B2: 3.4738	Sterimol/B3: 4.64777
Sterimol/B4: 7.37288	Sterimol/L: 13.2751

Surface and Volume Properties
Accessible surface: 539.079	Positive charged surface: 289.526	Negative charged surface: 249.552	Volume: 308.25
Hydrophobic surface: 403.424	Hydrophilic surface: 135.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02675228
PUBCHEM-ZINC00399629