MMsINC Database Search


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

MMsINC code: MMs03202562

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O(CC(C)C)c1cc2c(NC=C(C(O)=O)C2=O)cc1OCC(C)C

InChI:

InChI=1/C18H23NO5/c1-10(2)8-23-15-5-12-14(6-16(15)24-9-11(3)4)19-7-13(17(12)20)18(21)22/h5-7,10-11H,8-9H2,1-4H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3296 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -3.47535	SlogP: 3.3329	Reactive groups: 1

Topological Properties
Globularity: 0.0446047	Sterimol/B1: 2.26309	Sterimol/B2: 2.38352	Sterimol/B3: 3.77226
Sterimol/B4: 11.0671	Sterimol/L: 15.8966

Surface and Volume Properties
Accessible surface: 605.108	Positive charged surface: 409.143	Negative charged surface: 195.965	Volume: 322.375
Hydrophobic surface: 367.507	Hydrophilic surface: 237.601

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs03202563
PUBCHEM-ZINC05114426