MMsINC Database Search


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MMsINC code: MMs02675231

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.358 kcal/mol

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

Topological Properties
Globularity: 0.187088	Sterimol/B1: 2.69162	Sterimol/B2: 3.39959	Sterimol/B3: 5.42569
Sterimol/B4: 7.42649	Sterimol/L: 13.2772

Surface and Volume Properties
Accessible surface: 542.909	Positive charged surface: 290.661	Negative charged surface: 252.248	Volume: 308.125
Hydrophobic surface: 407.886	Hydrophilic surface: 135.023

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:

MMs02675230
PUBCHEM-ZINC00399630