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CHEMBLOCK-ZINC03623795

MMsINC code: MMs00538622

Type: Ionized
Formula: C₂₀H₂₂NO₅-

SMILES:

O(C(C)C)c1ccc(cc1)C(NC(=O)COc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C20H23NO5/c1-14(2)26-17-10-8-15(9-11-17)18(12-20(23)24)21-19(22)13-25-16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,21,22)(H,23,24)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.479 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: 0.0554663	Sterimol/B1: 2.26368	Sterimol/B2: 2.75447	Sterimol/B3: 4.84312
Sterimol/B4: 9.39232	Sterimol/L: 19.7046

Surface and Volume Properties
Accessible surface: 667.65	Positive charged surface: 388.429	Negative charged surface: 279.221	Volume: 348.75
Hydrophobic surface: 487.713	Hydrophilic surface: 179.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00538621
CHEMBLOCK-ZINC03623795