MMsINC Database Search


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

MMsINC code: MMs01189279

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1c2cc(n(c2ccc1)Cc1cc(OC)ccc1)C(O)=O

InChI:

InChI=1/C24H21NO4/c1-28-19-10-5-9-18(13-19)15-25-21-11-6-12-23(20(21)14-22(25)24(26)27)29-16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.606 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -5.32767	SlogP: 5.5082	Reactive groups: 0

Topological Properties
Globularity: 0.105834	Sterimol/B1: 2.54272	Sterimol/B2: 3.41632	Sterimol/B3: 5.59751
Sterimol/B4: 8.9311	Sterimol/L: 18.3822

Surface and Volume Properties
Accessible surface: 669.184	Positive charged surface: 399.217	Negative charged surface: 264.57	Volume: 375.75
Hydrophobic surface: 559.439	Hydrophilic surface: 109.745

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01189280
COMGENEX-ZINC06705937