MMsINC Database Search


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

MMsINC code: MMs02386430

Type: Ionized
Formula: C₂₂H₁₇O₄-

SMILES:

Oc1ccc(cc1C)/C(=C/1\C=C(C)C(=O)C=C\1)/c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H18O4/c1-13-11-15(7-9-19(13)23)21(16-8-10-20(24)14(2)12-16)17-5-3-4-6-18(17)22(25)26/h3-12,23H,1-2H3,(H,25,26)/p-1/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8697 kcal/mol

Physical Properties
Molecular Weight: 345.374 g/mol	logS: -5.50194	SlogP: 2.76851	Reactive groups: 1

Topological Properties
Globularity: 0.209724	Sterimol/B1: 2.90763	Sterimol/B2: 5.74636	Sterimol/B3: 5.93479
Sterimol/B4: 6.81136	Sterimol/L: 14.0464

Surface and Volume Properties
Accessible surface: 578.983	Positive charged surface: 299.002	Negative charged surface: 278.856	Volume: 333.75
Hydrophobic surface: 437.178	Hydrophilic surface: 141.805

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02386429
NCID-ZINC04416669