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CHEMDIV-ZINC00790607

MMsINC code: MMs00858797

Type: Ionized
Formula: C₂₀H₁₉N₂O₅-

SMILES:

O(CC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5459 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.381 g/mol	logS: -4.03377	SlogP: 1.03267	Reactive groups: 0

Topological Properties
Globularity: 0.0442448	Sterimol/B1: 3.46023	Sterimol/B2: 3.5126	Sterimol/B3: 5.15845
Sterimol/B4: 6.63204	Sterimol/L: 18.9265

Surface and Volume Properties
Accessible surface: 642.226	Positive charged surface: 386.335	Negative charged surface: 253.106	Volume: 346.875
Hydrophobic surface: 473.308	Hydrophilic surface: 168.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00858796
CHEMDIV-ZINC00790607