MMsINC Database Search


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

ASINEX-ZINC04428053

MMsINC code: MMs00335367

Type: Ionized
Formula: C₂₀H₂₂NO₄-

SMILES:

O(C)c1cc(ccc1)CC(CC(=O)[O-])C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C20H23NO4/c1-13-7-8-14(2)18(9-13)21-20(24)16(12-19(22)23)10-15-5-4-6-17(11-15)25-3/h4-9,11,16H,10,12H2,1-3H3,(H,21,24)(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4181 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 340.399 g/mol	logS: -3.9958	SlogP: 2.24941	Reactive groups: 0

Topological Properties
Globularity: 0.0521688	Sterimol/B1: 2.53243	Sterimol/B2: 2.79047	Sterimol/B3: 4.57697
Sterimol/B4: 6.95409	Sterimol/L: 17.6467

Surface and Volume Properties
Accessible surface: 604.324	Positive charged surface: 372.712	Negative charged surface: 231.612	Volume: 337.375
Hydrophobic surface: 510.069	Hydrophilic surface: 94.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00335366
ASINEX-ZINC04428053