MMsINC Database Search


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

MMsINC code: MMs02241760

Type: Neutral
Formula: C₁₈H₂₃NO₆

SMILES:

O(C)C=1c2c(N(C)C(=O)C=1CC(=O)C(O)(C)C)c(OC)c(OC)cc2

InChI:

InChI=1/C18H23NO6/c1-18(2,22)13(20)9-11-15(24-5)10-7-8-12(23-4)16(25-6)14(10)19(3)17(11)21/h7-8,22H,9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.924 kcal/mol

Physical Properties
Molecular Weight: 349.383 g/mol	logS: -2.97111	SlogP: 1.7678	Reactive groups: 1

Topological Properties
Globularity: 0.0761129	Sterimol/B1: 2.278	Sterimol/B2: 4.91933	Sterimol/B3: 5.66587
Sterimol/B4: 5.70105	Sterimol/L: 16.434

Surface and Volume Properties
Accessible surface: 578.185	Positive charged surface: 455.28	Negative charged surface: 122.905	Volume: 325.625
Hydrophobic surface: 446.278	Hydrophilic surface: 131.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: no related molecules available.