MMsINC Database Search


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

MMsINC code: MMs03384740

Type: Neutral
Formula: C₁₇H₂₇NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(CCCC)CC

InChI:

InChI=1/C17H27NO4/c1-6-8-9-13(7-2)18-17(19)12-10-14(20-3)16(22-5)15(11-12)21-4/h10-11,13H,6-9H2,1-5H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6042 kcal/mol

Physical Properties
Molecular Weight: 309.406 g/mol	logS: -3.77055	SlogP: 3.411	Reactive groups: 0

Topological Properties
Globularity: 0.147204	Sterimol/B1: 2.38785	Sterimol/B2: 3.59907	Sterimol/B3: 5.93777
Sterimol/B4: 7.73914	Sterimol/L: 15.2708

Surface and Volume Properties
Accessible surface: 608.052	Positive charged surface: 497.366	Negative charged surface: 110.687	Volume: 322.125
Hydrophobic surface: 524.444	Hydrophilic surface: 83.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.