MMsINC Database Search


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

MMsINC code: MMs01796660

Type: Ionized
Formula: C₂₁H₂₂NO₆-

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)NCCCC(=O)[O-])C1=O

InChI:

InChI=1/C21H23NO6/c1-11-13(3)27-17-10-18-16(9-15(11)17)12(2)14(21(26)28-18)6-7-19(23)22-8-4-5-20(24)25/h9-10H,4-8H2,1-3H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7656 kcal/mol

Physical Properties
Molecular Weight: 384.408 g/mol	logS: -5.30657	SlogP: 2.16864	Reactive groups: 0

Topological Properties
Globularity: 0.0429385	Sterimol/B1: 2.17675	Sterimol/B2: 3.78165	Sterimol/B3: 4.77006
Sterimol/B4: 7.42787	Sterimol/L: 22.6066

Surface and Volume Properties
Accessible surface: 674.303	Positive charged surface: 404.167	Negative charged surface: 264.749	Volume: 359.75
Hydrophobic surface: 461.78	Hydrophilic surface: 212.523

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:

MMs01796659
IBS-ZINC02155280