MMsINC Database Search


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

NCID-ZINC04761982

MMsINC code: MMs02401520

Type: Ionized
Formula: C₂₁H₂₃N₂O₇-

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(=O)[O-]

InChI:

InChI=1/C21H24N2O7/c1-13(24)18(20(27)28)23-19(26)17(11-14-7-9-16(25)10-8-14)22-21(29)30-12-15-5-3-2-4-6-15/h2-10,13,17-18,24-25H,11-12H2,1H3,(H,22,29)(H,23,26)(H,27,28)/p-1/t13-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7444 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 415.422 g/mol	logS: -3.62878	SlogP: 0.11157	Reactive groups: 0

Topological Properties
Globularity: 0.0690116	Sterimol/B1: 3.21323	Sterimol/B2: 3.35946	Sterimol/B3: 3.9374
Sterimol/B4: 10.121	Sterimol/L: 17.5064

Surface and Volume Properties
Accessible surface: 690.535	Positive charged surface: 397.585	Negative charged surface: 292.949	Volume: 383.875
Hydrophobic surface: 447.937	Hydrophilic surface: 242.598

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02401519
NCID-ZINC04761982