MMsINC Database Search


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MMsINC code: MMs02664869

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C20H23NO4/c1-4-20(2,3)14-9-11-15(12-10-14)25-13-18(22)21-17-8-6-5-7-16(17)19(23)24/h5-12H,4,13H2,1-3H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4609 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -6.19634	SlogP: 2.7552	Reactive groups: 0

Topological Properties
Globularity: 0.0187888	Sterimol/B1: 3.56051	Sterimol/B2: 3.65583	Sterimol/B3: 3.66084
Sterimol/B4: 6.3599	Sterimol/L: 19.5375

Surface and Volume Properties
Accessible surface: 625.369	Positive charged surface: 358.968	Negative charged surface: 266.401	Volume: 338.375
Hydrophobic surface: 454.985	Hydrophilic surface: 170.384

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

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:

MMs02664868
PUBCHEM-ZINC00367874