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CHEMBLOCK-ZINC03624753

MMsINC code: MMs00538778

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9543 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: 0.0631719	Sterimol/B1: 2.49909	Sterimol/B2: 3.4594	Sterimol/B3: 4.15724
Sterimol/B4: 8.12467	Sterimol/L: 19.7017

Surface and Volume Properties
Accessible surface: 660.102	Positive charged surface: 382.29	Negative charged surface: 277.811	Volume: 346.5
Hydrophobic surface: 488.088	Hydrophilic surface: 172.014

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:

MMs00538777
CHEMBLOCK-ZINC03624753