MMsINC Database Search


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

MMsINC code: MMs01076292

Type: Neutral
Formula: C₂₇H₃₁NO₅

SMILES:

O(CC)c1ccccc1C1C(=CN(C=C1C(OCC)=O)c1cc(cc(c1)C)C)C(OCC)=O

InChI:

InChI=1/C27H31NO5/c1-6-31-24-12-10-9-11-21(24)25-22(26(29)32-7-2)16-28(17-23(25)27(30)33-8-3)20-14-18(4)13-19(5)15-20/h9-17,25H,6-8H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7086 kcal/mol

Physical Properties
Molecular Weight: 449.547 g/mol	logS: -6.52557	SlogP: 5.19994	Reactive groups: 0

Topological Properties
Globularity: 0.122918	Sterimol/B1: 2.81966	Sterimol/B2: 6.12994	Sterimol/B3: 6.21925
Sterimol/B4: 6.72128	Sterimol/L: 17.0182

Surface and Volume Properties
Accessible surface: 718.547	Positive charged surface: 447.867	Negative charged surface: 270.68	Volume: 451.75
Hydrophobic surface: 596.692	Hydrophilic surface: 121.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.