MMsINC Database Search


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

MMsINC code: MMs01189280

Type: Ionized
Formula: C₂₄H₂₀NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.367 kcal/mol

Physical Properties
Molecular Weight: 386.427 g/mol	logS: -5.58812	SlogP: 4.1735	Reactive groups: 0

Topological Properties
Globularity: 0.176082	Sterimol/B1: 2.19264	Sterimol/B2: 4.10575	Sterimol/B3: 7.02161
Sterimol/B4: 7.44294	Sterimol/L: 17.3972

Surface and Volume Properties
Accessible surface: 664.794	Positive charged surface: 386.42	Negative charged surface: 274.567	Volume: 376.75
Hydrophobic surface: 566.08	Hydrophilic surface: 98.714

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

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:

MMs01189279
COMGENEX-ZINC06705937