MMsINC Database Search


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

MMsINC code: MMs03004767

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(C(=O)C(=O)c1cc2c3cc(ccc3n(c2cc1)C)C(=O)C(OCC)=O)CC

InChI:

InChI=1/C21H19NO6/c1-4-27-20(25)18(23)12-6-8-16-14(10-12)15-11-13(7-9-17(15)22(16)3)19(24)21(26)28-5-2/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.564 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.49605	SlogP: 3.1823	Reactive groups: 0

Topological Properties
Globularity: 0.0146308	Sterimol/B1: 2.37069	Sterimol/B2: 2.5122	Sterimol/B3: 2.76566
Sterimol/B4: 11.9887	Sterimol/L: 14.9802

Surface and Volume Properties
Accessible surface: 670.314	Positive charged surface: 409.572	Negative charged surface: 247.406	Volume: 353.875
Hydrophobic surface: 476.306	Hydrophilic surface: 194.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.