MMsINC Database Search


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MMsINC code: MMs00626320

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccccc1C(CC)C

InChI:

InChI=1/C19H21NO4/c1-3-13(2)16-9-4-5-10-17(16)24-12-18(21)20-15-8-6-7-14(11-15)19(22)23/h4-11,13H,3,12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0355 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.36767	SlogP: 2.5811	Reactive groups: 0

Topological Properties
Globularity: 0.0346516	Sterimol/B1: 2.02537	Sterimol/B2: 2.4558	Sterimol/B3: 4.91495
Sterimol/B4: 9.06753	Sterimol/L: 16.3156

Surface and Volume Properties
Accessible surface: 617.106	Positive charged surface: 351.793	Negative charged surface: 265.313	Volume: 323
Hydrophobic surface: 441.906	Hydrophilic surface: 175.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00626319
CHEMBRIDGE-ZINC00469708