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CHEMBLOCK-ZINC03624749

MMsINC code: MMs00538774

Type: Ionized
Formula: C₂₀H₂₂NO₅-

SMILES:

O(C(C(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1)C)c1ccccc1

InChI:

InChI=1/C20H23NO5/c1-3-25-16-11-9-15(10-12-16)18(13-19(22)23)21-20(24)14(2)26-17-7-5-4-6-8-17/h4-12,14,18H,3,13H2,1-2H3,(H,21,24)(H,22,23)/p-1/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3007 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.398 g/mol	logS: -4.21874	SlogP: 1.9456	Reactive groups: 0

Topological Properties
Globularity: 0.0678383	Sterimol/B1: 2.47551	Sterimol/B2: 3.7307	Sterimol/B3: 3.9203
Sterimol/B4: 9.14041	Sterimol/L: 18.7001

Surface and Volume Properties
Accessible surface: 658.444	Positive charged surface: 377.174	Negative charged surface: 281.27	Volume: 348.375
Hydrophobic surface: 485.968	Hydrophilic surface: 172.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00538773
CHEMBLOCK-ZINC03624749