MMsINC Database Search


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

ASINEX-ZINC02496192

MMsINC code: MMs00273479

Type: Ionized
Formula: C₂₁H₁₉O₄-

SMILES:

O(C(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)[O-])cccc3)CCC

InChI:

InChI=1/C21H20O4/c1-2-11-25-21(24)19-17-14-9-5-3-7-12(14)16(18(19)20(22)23)13-8-4-6-10-15(13)17/h3-10,16-19H,2,11H2,1H3,(H,22,23)/p-1/t16-,17+,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.269 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.379 g/mol	logS: -3.9496	SlogP: 2.2129	Reactive groups: 0

Topological Properties
Globularity: 0.189716	Sterimol/B1: 4.18206	Sterimol/B2: 4.40217	Sterimol/B3: 5.10932
Sterimol/B4: 6.63372	Sterimol/L: 14.9735

Surface and Volume Properties
Accessible surface: 571.413	Positive charged surface: 343.944	Negative charged surface: 227.47	Volume: 322.5
Hydrophobic surface: 466.161	Hydrophilic surface: 105.252

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00273478
ASINEX-ZINC02496192