MMsINC Database Search


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MMsINC code: MMs00677384

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccc(cc1)C(CC)C

InChI:

InChI=1/C19H21NO4/c1-3-13(2)14-7-9-17(10-8-14)24-12-18(21)20-16-6-4-5-15(11-16)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)=70.8719 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -5.68112	SlogP: 2.5811	Reactive groups: 0

Topological Properties
Globularity: 0.0221193	Sterimol/B1: 2.44573	Sterimol/B2: 3.93477	Sterimol/B3: 5.04689
Sterimol/B4: 5.12261	Sterimol/L: 20.3913

Surface and Volume Properties
Accessible surface: 621.344	Positive charged surface: 357.812	Negative charged surface: 263.531	Volume: 324.125
Hydrophobic surface: 439.49	Hydrophilic surface: 181.854

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

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Parent related molecule:

MMs00677383
CHEMBRIDGE-ZINC01164986