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ACROSORGANICS-ZINC04261926

MMsINC code: MMs00017020

Type: Ionized
Formula: C₂₀H₂₄N₃O₆+

SMILES:

O(C(=O)C(NC(OCc1ccccc1)=O)CCCC[NH3+])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H23N3O6/c21-13-5-4-8-18(22-20(25)28-14-15-6-2-1-3-7-15)19(24)29-17-11-9-16(10-12-17)23(26)27/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2252 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.427 g/mol	logS: -4.81084	SlogP: 2.4738	Reactive groups: 0

Topological Properties
Globularity: 0.0561666	Sterimol/B1: 2.80273	Sterimol/B2: 2.95554	Sterimol/B3: 4.7371
Sterimol/B4: 12.3319	Sterimol/L: 18.5905

Surface and Volume Properties
Accessible surface: 735.331	Positive charged surface: 445.011	Negative charged surface: 290.319	Volume: 377.25
Hydrophobic surface: 487.235	Hydrophilic surface: 248.096

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

MMs00017019
ACROSORGANICS-ZINC04261926