MMsINC Database Search


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

ASINEX-ZINC02480432

MMsINC code: MMs00272769

Type: Ionized
Formula: C₂₃H₂₂NO₆-

SMILES:

O(CC)c1ccc(cc1)C1N(CCC(=O)[O-])C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H23NO6/c1-3-30-17-10-8-15(9-11-17)20-19(21(27)16-6-4-14(2)5-7-16)22(28)23(29)24(20)13-12-18(25)26/h4-11,19-20H,3,12-13H2,1-2H3,(H,25,26)/p-1/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6461 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.43 g/mol	logS: -4.75066	SlogP: 1.58072	Reactive groups: 0

Topological Properties
Globularity: 0.0949271	Sterimol/B1: 2.36101	Sterimol/B2: 4.06593	Sterimol/B3: 4.41491
Sterimol/B4: 10.916	Sterimol/L: 17.1371

Surface and Volume Properties
Accessible surface: 693.113	Positive charged surface: 383.169	Negative charged surface: 309.944	Volume: 386.625
Hydrophobic surface: 473.763	Hydrophilic surface: 219.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00272763
ASINEX-ZINC02480432