MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

PUBCHEM-ZINC01088792

MMsINC code: MMs02767380

Type: Ionized
Formula: C₂₂H₂₁N₂O₅-

SMILES:

O=C(NCc1ccccc1)C1(CC=C(CC1c1ccc([N+](=O)[O-])cc1)C)C(=O)[O-]

InChI:

InChI=1/C22H22N2O5/c1-15-11-12-22(21(26)27,20(25)23-14-16-5-3-2-4-6-16)19(13-15)17-7-9-18(10-8-17)24(28)29/h2-11,19H,12-14H2,1H3,(H,23,25)(H,26,27)/p-1/t19-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5042 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 393.419 g/mol	logS: -4.97485	SlogP: 2.7376	Reactive groups: 0

Topological Properties
Globularity: 0.121209	Sterimol/B1: 2.53912	Sterimol/B2: 3.58216	Sterimol/B3: 4.35484
Sterimol/B4: 11.4262	Sterimol/L: 15.1881

Surface and Volume Properties
Accessible surface: 643.988	Positive charged surface: 338.727	Negative charged surface: 305.261	Volume: 368.875
Hydrophobic surface: 480.628	Hydrophilic surface: 163.36

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

search links for this molecule:

Parent related molecule:

MMs02767379
PUBCHEM-ZINC01088792