MMsINC Database Search


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MMsINC code: MMs00806732

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H23NO4/c1-20(2,3)15-6-10-17(11-7-15)25-13-18(22)21-16-8-4-14(5-9-16)12-19(23)24/h4-11H,12-13H2,1-3H3,(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)=84.4512 kcal/mol

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -5.74259	SlogP: 2.29397	Reactive groups: 0

Topological Properties
Globularity: 0.0211953	Sterimol/B1: 2.41352	Sterimol/B2: 3.73575	Sterimol/B3: 4.28647
Sterimol/B4: 4.89791	Sterimol/L: 20.4187

Surface and Volume Properties
Accessible surface: 633.956	Positive charged surface: 372.821	Negative charged surface: 261.136	Volume: 341.75
Hydrophobic surface: 446.426	Hydrophilic surface: 187.53

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

search links for this molecule:

Parent related molecule:

MMs00806731
CHEMBRIDGE-ZINC04868817