MMsINC Database Search


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

MMsINC code: MMs03649934

Type: Ionized
Formula: C₂₁H₂₀NO₅-

SMILES:

O1CCN(CC1)c1ccc(cc1)C(=O)\C=C\c1ccc(OCC(=O)[O-])cc1

InChI:

InChI=1/C21H21NO5/c23-20(10-3-16-1-8-19(9-2-16)27-15-21(24)25)17-4-6-18(7-5-17)22-11-13-26-14-12-22/h1-10H,11-15H2,(H,24,25)/p-1/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.29 kcal/mol

Physical Properties
Molecular Weight: 366.393 g/mol	logS: -4.48907	SlogP: 1.548	Reactive groups: 1

Topological Properties
Globularity: 0.0221368	Sterimol/B1: 2.8709	Sterimol/B2: 3.20324	Sterimol/B3: 3.60072
Sterimol/B4: 6.1559	Sterimol/L: 21.5243

Surface and Volume Properties
Accessible surface: 662.57	Positive charged surface: 401.576	Negative charged surface: 260.994	Volume: 348.625
Hydrophobic surface: 495.268	Hydrophilic surface: 167.302

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs03649933
PUBCHEM-ZINC06269151