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CHEMDIV-ZINC03646791

MMsINC code: MMs00913566

Type: Ionized
Formula: C₂₀H₂₀NO₅-

SMILES:

O(C(=O)c1ccc(NC(=O)CC(CC(=O)[O-])c2ccccc2)cc1)CC

InChI:

InChI=1/C20H21NO5/c1-2-26-20(25)15-8-10-17(11-9-15)21-18(22)12-16(13-19(23)24)14-6-4-3-5-7-14/h3-11,16H,2,12-13H2,1H3,(H,21,22)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8702 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.382 g/mol	logS: -4.01997	SlogP: 2.1157	Reactive groups: 0

Topological Properties
Globularity: 0.0768006	Sterimol/B1: 2.90245	Sterimol/B2: 4.98604	Sterimol/B3: 5.27874
Sterimol/B4: 6.07344	Sterimol/L: 18.9295

Surface and Volume Properties
Accessible surface: 637.863	Positive charged surface: 366.873	Negative charged surface: 270.99	Volume: 343
Hydrophobic surface: 455.663	Hydrophilic surface: 182.2

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

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Parent related molecule:

MMs00913565
CHEMDIV-ZINC03646791