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CHEMBLOCK-ZINC04577008

MMsINC code: MMs00558525

Type: Ionized
Formula: C₂₁H₁₉N₂O₅-

SMILES:

O=C1N(CCCCCC(=O)Nc2cc(ccc2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c24-18(22-15-8-6-7-14(13-15)21(27)28)11-2-1-5-12-23-19(25)16-9-3-4-10-17(16)20(23)26/h3-4,6-10,13H,1-2,5,11-12H2,(H,22,24)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0315 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -4.64824	SlogP: 1.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0279156	Sterimol/B1: 3.34228	Sterimol/B2: 4.14824	Sterimol/B3: 4.76119
Sterimol/B4: 5.24886	Sterimol/L: 21.4503

Surface and Volume Properties
Accessible surface: 668.053	Positive charged surface: 367.838	Negative charged surface: 300.216	Volume: 355.5
Hydrophobic surface: 457.554	Hydrophilic surface: 210.499

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

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:

MMs00558524
CHEMBLOCK-ZINC04577008