MMsINC Database Search


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

MMsINC code: MMs03070217

Type: Ionized
Formula: C₂₅H₂₂NO₄-

SMILES:

O(Cc1ccccc1)c1cc(ccc1)-c1[nH]c2c(cc(OCC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C25H23NO4/c1-2-29-20-11-12-23-21(14-20)22(15-24(27)28)25(26-23)18-9-6-10-19(13-18)30-16-17-7-4-3-5-8-17/h3-14,26H,2,15-16H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0688 kcal/mol

Physical Properties
Molecular Weight: 400.454 g/mol	logS: -6.55715	SlogP: 4.37137	Reactive groups: 0

Topological Properties
Globularity: 0.0397165	Sterimol/B1: 3.34146	Sterimol/B2: 3.69423	Sterimol/B3: 3.89564
Sterimol/B4: 7.79123	Sterimol/L: 20.9282

Surface and Volume Properties
Accessible surface: 720.889	Positive charged surface: 409.213	Negative charged surface: 305.989	Volume: 393.625
Hydrophobic surface: 588.176	Hydrophilic surface: 132.713

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:

MMs03070216
PUBCHEM-ZINC03752450