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CHEMBLOCK-ZINC04619004

MMsINC code: MMs00562548

Type: Ionized
Formula: C₂₀H₂₁N₂O₇-

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NC(CC(=O)[O-])c1ccc(OCCC)cc1

InChI:

InChI=1/C20H22N2O7/c1-3-10-29-15-7-4-13(5-8-15)16(12-19(23)24)21-20(25)14-6-9-18(28-2)17(11-14)22(26)27/h4-9,11,16H,3,10,12H2,1-2H3,(H,21,25)(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9205 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.395 g/mol	logS: -4.85709	SlogP: 2.0988	Reactive groups: 0

Topological Properties
Globularity: 0.0903411	Sterimol/B1: 2.89887	Sterimol/B2: 3.22901	Sterimol/B3: 5.11221
Sterimol/B4: 8.90175	Sterimol/L: 19.5209

Surface and Volume Properties
Accessible surface: 694.729	Positive charged surface: 394.874	Negative charged surface: 299.855	Volume: 367.5
Hydrophobic surface: 464.462	Hydrophilic surface: 230.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00562547
CHEMBLOCK-ZINC04619004