MMsINC Database Search


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

MMsINC code: MMs01879305

Type: Ionized
Formula: C₂₀H₂₂NO₅+

SMILES:

O1c2c(C=C(c3cc(OC)ccc3OC)C1=O)ccc(O)c2C[NH+](C)C

InChI:

InChI=1/C20H21NO5/c1-21(2)11-16-17(22)7-5-12-9-15(20(23)26-19(12)16)14-10-13(24-3)6-8-18(14)25-4/h5-10,22H,11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3588 kcal/mol

Physical Properties
Molecular Weight: 356.398 g/mol	logS: -4.13436	SlogP: 1.7799	Reactive groups: 0

Topological Properties
Globularity: 0.139772	Sterimol/B1: 2.20667	Sterimol/B2: 3.79151	Sterimol/B3: 5.02445
Sterimol/B4: 7.58361	Sterimol/L: 15.7967

Surface and Volume Properties
Accessible surface: 623.245	Positive charged surface: 487.305	Negative charged surface: 135.94	Volume: 345
Hydrophobic surface: 482.286	Hydrophilic surface: 140.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs01879304
IBS-ZINC04084738