MMsINC Database Search


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

PEPTECH-ZINC02389070

MMsINC code: MMs02616505

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C25H23NO4/c1-16-7-6-8-17(13-16)23(14-24(27)28)26-25(29)30-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/p-1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4296 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.47267	SlogP: 3.81032	Reactive groups: 0

Topological Properties
Globularity: 0.0496938	Sterimol/B1: 2.47046	Sterimol/B2: 4.65595	Sterimol/B3: 5.86765
Sterimol/B4: 7.4891	Sterimol/L: 18.6503

Surface and Volume Properties
Accessible surface: 701.428	Positive charged surface: 377.85	Negative charged surface: 312.86	Volume: 392.625
Hydrophobic surface: 573.102	Hydrophilic surface: 128.326

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

MMs02616504
PEPTECH-ZINC02389070