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NCID-ZINC01634805

MMsINC code: MMs02278744

Type: Ionized
Formula: C₂₀H₂₁N₂O₈-

SMILES:

O(C)c1cc(COC(=O)N(C(Cc2ccccc2)C(=O)[O-])C)c([N+](=O)[O-])cc1
OC

InChI:

InChI=1/C20H22N2O8/c1-21(16(19(23)24)9-13-7-5-4-6-8-13)20(25)30-12-14-10-17(28-2)18(29-3)11-15(14)22(26)27/h4-8,10-11,16H,9,12H2,1-3H3,(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9222 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.394 g/mol	logS: -4.47849	SlogP: 1.80797	Reactive groups: 0

Topological Properties
Globularity: 0.157684	Sterimol/B1: 2.62612	Sterimol/B2: 4.57789	Sterimol/B3: 5.31064
Sterimol/B4: 7.59864	Sterimol/L: 16.6731

Surface and Volume Properties
Accessible surface: 665.239	Positive charged surface: 397.451	Negative charged surface: 267.789	Volume: 375.875
Hydrophobic surface: 472.943	Hydrophilic surface: 192.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02278743
NCID-ZINC01634805